ChemSpider 2D Image | 2-Phenoxyethyl (4S)-2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C28H31NO4S

2-Phenoxyethyl (4S)-2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC28H31NO4S
  • Average mass477.615 Da
  • Monoisotopic mass477.197388 Da
  • ChemSpider ID62637914

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-2,7,7-Triméthyl-4-[4-(méthylsulfanyl)phényl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
2-Phenoxyethyl (4S)-2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Phenoxyethyl-(4S)-2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-[4-(methylthio)phenyl]-5-oxo-, 2-phenoxyethyl ester, (4S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.9±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 135.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9891.45
ACD/KOC (pH 5.5): 25199.37
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9891.99
ACD/KOC (pH 7.4): 25200.75
Polar Surface Area: 90 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 386.7±5.0 cm3

Click to predict properties on the Chemicalize site


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