ChemSpider 2D Image | 4-[(1E)-3-(Benzylamino)-2-cyano-3-oxo-1-propen-1-yl]-2-methoxyphenyl [4-methyl-2-(2-methyl-2-propanyl)phenoxy]acetate | C31H32N2O5

4-[(1E)-3-(Benzylamino)-2-cyano-3-oxo-1-propen-1-yl]-2-methoxyphenyl [4-methyl-2-(2-methyl-2-propanyl)phenoxy]acetate

  • Molecular FormulaC31H32N2O5
  • Average mass512.596 Da
  • Monoisotopic mass512.231140 Da
  • ChemSpider ID1278566

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[4-Méthyl-2-(2-méthyl-2-propanyl)phénoxy]acétate de 4-[(1E)-3-(benzylamino)-2-cyano-3-oxo-1-propén-1-yl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
4-[(1E)-3-(Benzylamino)-2-cyan-3-oxo-1-propen-1-yl]-2-methoxyphenyl-[4-methyl-2-(2-methyl-2-propanyl)phenoxy]acetat [German] [ACD/IUPAC Name]
4-[(1E)-3-(Benzylamino)-2-cyano-3-oxo-1-propen-1-yl]-2-methoxyphenyl [4-methyl-2-(2-methyl-2-propanyl)phenoxy]acetate [ACD/IUPAC Name]
Acetic acid, 2-[2-(1,1-dimethylethyl)-4-methylphenoxy]-, 4-[(1E)-2-cyano-3-oxo-3-[(phenylmethyl)amino]-1-propen-1-yl]-2-methoxyphenyl ester [ACD/Index Name]
(E)-4-(3-(benzylamino)-2-cyano-3-oxoprop-1-en-1-yl)-2-methoxyphenyl 2-(2-(tert-butyl)-4-methylphenoxy)acetate
4-[(1E)-2-(BENZYLCARBAMOYL)-2-CYANOETH-1-EN-1-YL]-2-METHOXYPHENYL 2-(2-TERT-BUTYL-4-METHYLPHENOXY)ACETATE
4-{(1E)-2-cyano-2-[N-benzylcarbamoyl]vinyl}-2-methoxyphenyl 2-[2-(tert-butyl)-4-methylphenoxy]acetate
691397-06-5 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01780779 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 714.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 385.7±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 146.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18277.73
ACD/KOC (pH 5.5): 39108.47
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18277.55
ACD/KOC (pH 7.4): 39108.09
Polar Surface Area: 98 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 436.2±3.0 cm3

Click to predict properties on the Chemicalize site


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