ChemSpider 2D Image | [(1R,3S)-1-(1,3-Benzodioxol-5-yl)-5-ethoxy-3-(3,4,5-trimethoxyphenyl)-1,3-dihydro-2H-isoindol-2-yl]acetic acid | C28H29NO8

[(1R,3S)-1-(1,3-Benzodioxol-5-yl)-5-ethoxy-3-(3,4,5-trimethoxyphenyl)-1,3-dihydro-2H-isoindol-2-yl]acetic acid

  • Molecular FormulaC28H29NO8
  • Average mass507.532 Da
  • Monoisotopic mass507.189331 Da
  • ChemSpider ID23143665

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1R,3S)-1-(1,3-Benzodioxol-5-yl)-5-ethoxy-3-(3,4,5-trimethoxyphenyl)-1,3-dihydro-2H-isoindol-2-yl]acetic acid [ACD/IUPAC Name]
[(1R,3S)-1-(1,3-Benzodioxol-5-yl)-5-ethoxy-3-(3,4,5-trimethoxyphenyl)-1,3-dihydro-2H-isoindol-2-yl]essigsäure [German] [ACD/IUPAC Name]
2H-Isoindole-2-acetic acid, 1-(1,3-benzodioxol-5-yl)-5-ethoxy-1,3-dihydro-3-(3,4,5-trimethoxyphenyl)-, (1R,3S)- [ACD/Index Name]
Acide [(1R,3S)-1-(1,3-benzodioxol-5-yl)-5-éthoxy-3-(3,4,5-triméthoxyphényl)-1,3-dihydro-2H-isoindol-2-yl]acétique [French] [ACD/IUPAC Name]
[(1R,3S)-1-Benzo[1,3]dioxol-5-yl-5-ethoxy-3-(3,4,5-trimethoxy-phenyl)-1,3-dihydro-isoindol-2-yl]-acetic acid
CHEMBL52110

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.1±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 134.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 19.96
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.22
Polar Surface Area: 96 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 393.8±3.0 cm3

Click to predict properties on the Chemicalize site


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