ChemSpider 2D Image | 2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid | C38H44N2O12

2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid

  • Molecular FormulaC38H44N2O12
  • Average mass720.762 Da
  • Monoisotopic mass720.289429 Da
  • ChemSpider ID101208

More details:






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

2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylen)methylennitrilo]}tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-{(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis[(6-hydroxy-5-isopropyl-2-methyl-3,1-phenylene)methylenenitrilo]}tetraacetic acid [ACD/IUPAC Name]
Acide 2,2',2'',2'''-{(3-oxo-1,3-dihydro-2-benzofurane-1,1-diyl)bis[(6-hydroxy-5-isopropyl-2-méthyl-3,1-phénylène)méthylènenitrilo]}tetraacétique [French] [ACD/IUPAC Name]
[({3-[1-(3-{[BIS(CARBOXYMETHYL)AMINO]METHYL}-4-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL)-3-OXO-2-BENZOFURAN-1-YL]-6-HYDROXY-5-ISOPROPYL-2-METHYLPHENYL}METHYL)(CARBOXYMETHYL)AMINO]ACETIC ACID
[1913-93-5]
2-[[5-[1-[3-[[carboxylatomethyl(carboxymethyl)azaniumyl]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)azaniumyl]acetate
62698-55-9 [RN]
MFCD00001619
N N'-[(3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS[[6-HYDROXY-2-METHYL-5-(1-METHYLETHYL)-3 1-PHENYLENE]METHYLENE]]BIS[N-(CARBOXYMETHYL)GLYCINE
N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 886.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.0±3.0 kJ/mol
Flash Point: 490.0±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 186.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.81
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 520.1±3.0 cm3

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