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

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

  • Molecular FormulaC28H29NO8
  • Average mass507.532 Da
  • Monoisotopic mass507.189331 Da
  • ChemSpider ID23143454

  • 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-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-1,3-dihydro-2H-isoindol-2-yl}acetic acid [ACD/IUPAC Name]
{(1R,3S)-1-(1,3-Benzodioxol-5-yl)-5-ethoxy-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-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-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-, (1R,3S)- [ACD/Index Name]
Acide {(1R,3S)-1-(1,3-benzodioxol-5-yl)-5-éthoxy-3-[2-(2-hydroxyéthoxy)-4-méthoxyphényl]-1,3-dihydro-2H-isoindol-2-yl}acétique [French] [ACD/IUPAC Name]
{(1R,3S)-1-Benzo[1,3]dioxol-5-yl-5-ethoxy-3-[2-(2-hydroxy-ethoxy)-4-methoxy-phenyl]-1,3-dihydro-isoindol-2-yl}-acetic acid
CHEMBL298569
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL298569/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 354.2±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 134.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 9.39
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 107 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 383.9±3.0 cm3

Click to predict properties on the Chemicalize site


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