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1 hit(s) found in 0.07 seconds
Search term: NREFJJBCYMZUEK-UHFFFAOYAW
Found by InChIKey (full match)
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ChemSpider ID: |
83530
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Empirical Formula: |
C31H40O8
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Molecular Weight: |
540.6445
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Nominal Mass: |
540
Da
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Average Mass: |
540.6445
Da
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Monoisotopic Mass: |
540.272318
Da
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Systematic Name: |
2-[2-[4-[1-methyl-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
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SMILES: |
O=C(OCCOCCOc1ccc(cc1)C(c2ccc(OCCOCCOC(=O)\C(=C)C)cc2)(C)C)\C(=C)C
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InChI: |
InChI=1/C31H40O8/c1-23(2)29(32)38-21-17-34-15-19-36-27-11-7-25(8-12-27)31(5,6)26-9-13-28(14-10-26)37-20-16-35-18-22-39-30(33)24(3)4/h7-14H,1,3,15-22H2,2,4-6H3
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InChIKey: |
NREFJJBCYMZUEK-UHFFFAOYAW
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Std. InChI: |
InChI=1S/C31H40O8/c1-23(2)29(32)38-21-17-34-15-19-36-27-11-7-25(8-12-27)31(5,6)26-9-13-28(14-10-26)37-20-16-35-18-22-39-30(33)24(3)4/h7-14H,1,3,15-22H2,2,4-6H3
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Std. InChIKey: |
NREFJJBCYMZUEK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
260-363-8
[EINECS/ELINCS]
2-propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyloxy-2,1-ethanediyl) ester
Propane-2,2-diylbis(4,1-phenyleneoxyethane-2,1-diyloxyethane-2,1-diyl) bis(2-methylacrylate)
(1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyloxy-2,1-ethanediyl) bismethacrylate
103353-82-8
[RN]
114653-85-9
[RN]
56744-60-6
[RN]
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ACD/LogP: |
6.31
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
6.31
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ACD/LogD (pH 7.4): |
6.31
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ACD/BCF (pH 5.5): |
36999.13
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ACD/BCF (pH 7.4): |
36999.13
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ACD/KOC (pH 5.5): |
64788.04
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ACD/KOC (pH 7.4): |
64788.04
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#H bond acceptors: |
8
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#H bond donors: |
0
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#Freely Rotating Bonds: |
20
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Polar Surface Area: |
89.52
Å2
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Index of Refraction: |
1.517
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Molar Refractivity: |
148.79
cm3
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Molar Volume: |
491.2
cm3
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Polarizability: |
58.98
10-24cm3
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Surface Tension: |
37.9
dyne/cm
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Density: |
1.1
g/cm3
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Flash Point: |
263.1
°C
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Enthalpy of Vaporization: |
93.62
kJ/mol
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Boiling Point: |
633.3
°C at 760 mmHg
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Vapour Pressure: |
6.06E-16
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 12, 2, 0, 0, 0, 12, 8, 16, 4, 12, 4, 2, 0, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
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