ChemSpider 2D Image | (1S)-2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 3-[(3aS,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzoate | C31H27NO5

(1S)-2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 3-[(3aS,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzoate

  • Molecular FormulaC31H27NO5
  • Average mass493.550 Da
  • Monoisotopic mass493.188934 Da
  • ChemSpider ID62310848

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S)-2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl 3-[(3aS,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzoate [ACD/IUPAC Name]
(1S)-2-(3,4-Dimethylphenyl)-2-oxo-1-phenylethyl-3-[(3aS,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzoat [German] [ACD/IUPAC Name]
3-[(3aS,7aS)-1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]benzoate de (1S)-2-(3,4-diméthylphényl)-2-oxo-1-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl]-, (1S)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 742.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 403.0±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 138.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6224.46
ACD/KOC (pH 5.5): 18088.79
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6224.46
ACD/KOC (pH 7.4): 18088.79
Polar Surface Area: 81 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 390.0±3.0 cm3

Click to predict properties on the Chemicalize site


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