ChemSpider 2D Image | Ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | C27H24N4O4

Ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate

  • Molecular FormulaC27H24N4O4
  • Average mass468.504 Da
  • Monoisotopic mass468.179749 Da
  • ChemSpider ID35034258

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(9S)-9-[3-(1H-Benzimidazol-2-yloxy)phényl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoléine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-b]quinoline-3-carboxylic acid, 9-[3-(1H-benzimidazol-2-yloxy)phenyl]-4,5,6,7,8,9-hexahydro-8-oxo-, ethyl ester, (9S)- [ACD/Index Name]
Ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate [ACD/IUPAC Name]
Ethyl-(9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]chinolin-3-carboxylat [German] [ACD/IUPAC Name]
1256137-14-0 [RN]
SAR156497

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

Density: 1.4±0.1 g/cm3
Boiling Point: 718.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 388.4±35.7 °C
Index of Refraction: 1.718
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 734.42
ACD/KOC (pH 5.5): 3092.24
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1665.06
ACD/KOC (pH 7.4): 7010.66
Polar Surface Area: 109 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 325.9±5.0 cm3

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