ChemSpider 2D Image | 2-[(4-Ethoxyphenyl){[4-(methylsulfanyl)phenyl]sulfonyl}amino]-N-[(1E)-1-{(3aS,4R,9bR)-4-[4-(methoxycarbonyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl}ethylidene]ethanehydrazonic acid | C39H40N4O6S2

2-[(4-Ethoxyphenyl){[4-(methylsulfanyl)phenyl]sulfonyl}amino]-N-[(1E)-1-{(3aS,4R,9bR)-4-[4-(methoxycarbonyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl}ethylidene]ethanehydrazonic acid

  • Molecular FormulaC39H40N4O6S2
  • Average mass724.888 Da
  • Monoisotopic mass724.238953 Da
  • ChemSpider ID57263925

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-[(4-Ethoxyphenyl){[4-(methylsulfanyl)phenyl]sulfonyl}amino]-N-[(1E)-1-{(3aS,4R,9bR)-4-[4-(methoxycarbonyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin-8-yl}ethyliden]ethanhydrazonsäure [German] [ACD/IUPAC Name]
2-[(4-Ethoxyphenyl){[4-(methylsulfanyl)phenyl]sulfonyl}amino]-N-[(1E)-1-{(3aS,4R,9bR)-4-[4-(methoxycarbonyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl}ethylidene]ethanehydrazonic acid [ACD/IUPAC Name]
Acide 2-[(4-éthoxyphényl){[4-(méthylsulfanyl)phényl]sulfonyl}amino]-N-[(1E)-1-{(3aS,4R,9bR)-4-[4-(méthoxycarbonyl)phényl]-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléin-8-yl}éthylidène]éthanehydrazoni que [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3aS,4R,9bR)-8-[(1E)-1-[2-[2-[(4-ethoxyphenyl)[[4-(methylthio)phenyl]sulfonyl]amino]-1-hydroxyethylidene]hydrazinylidene]ethyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-, m ethyl ester [ACD/Index Name]
METHYL 4-[(3AS,4R,9BR)-8-[N-[[2-(4-ETHOXY-N-(4-METHYLSULFANYLPHENYL)SULFONYLANILINO)ACETYL]AMINO]-C-METHYLCARBONIMIDOYL]-3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA[C]QUINOLIN-4-YL]BENZOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 871.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.6±3.0 kJ/mol
Flash Point: 480.6±37.1 °C
Index of Refraction: 1.651
Molar Refractivity: 201.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 621.12
ACD/KOC (pH 5.5): 1012.96
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 634.95
ACD/KOC (pH 7.4): 1035.51
Polar Surface Area: 164 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 551.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement