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

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

  • Molecular FormulaC23H28BrNO5S
  • Average mass510.441 Da
  • Monoisotopic mass509.087158 Da
  • ChemSpider ID5440172

  • defined stereocentres - 1 of 2 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-4,4a,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-4,4a,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-4,4a,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-4,4a,5,6,7,8-hexahydro-2-methyl-5-oxo-, 2-(ethylthio)ethyl ester, (4S)- [ACD/Index Name]

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

ZINC04067976 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 606.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 320.4±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1590.54
ACD/KOC (pH 5.5): 6807.38
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1455.45
ACD/KOC (pH 7.4): 6229.21
Polar Surface Area: 110 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 351.0±7.0 cm3

Click to predict properties on the Chemicalize site


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