ChemSpider 2D Image | 2-(Ethylsulfanyl)ethyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C23H28BrNO5S

2-(Ethylsulfanyl)ethyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC23H28BrNO5S
  • Average mass510.441 Da
  • Monoisotopic mass509.087158 Da
  • ChemSpider ID62567622

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-(3-Bromo-5-éthoxy-4-hydroxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-(éthylsulfanyl)éthyle [French] [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl-(4S)-4-(3-brom-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, 2-(ethylthio)ethyl ester, (4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 330.9±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 124.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2076.67
ACD/KOC (pH 5.5): 8241.27
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1874.34
ACD/KOC (pH 7.4): 7438.33
Polar Surface Area: 110 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 353.4±5.0 cm3

Click to predict properties on the Chemicalize site


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