ChemSpider 2D Image | Isopropyl 4-{[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl}-3-oxobutanoate | C25H21BrN2O3S

Isopropyl 4-{[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl}-3-oxobutanoate

  • Molecular FormulaC25H21BrN2O3S
  • Average mass509.415 Da
  • Monoisotopic mass508.045624 Da
  • ChemSpider ID3849068

More details:

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

4-{[6-(4-Bromophényl)-3-cyano-4-phényl-2-pyridinyl]sulfanyl}-3-oxobutanoate d'isopropyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]thio]-3-oxo-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-{[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl}-3-oxobutanoate [ACD/IUPAC Name]
Isopropyl 4-{[6-(4-bromophenyl)-3-cyano-4-phenylpyridin-2-yl]sulfanyl}-3-oxobutanoate
Isopropyl-4-{[6-(4-bromphenyl)-3-cyan-4-phenyl-2-pyridinyl]sulfanyl}-3-oxobutanoat [German] [ACD/IUPAC Name]
4-[6-(4-Bromo-phenyl)-3-cyano-4-phenyl-pyridin-2-ylsulfanyl]-3-oxo-butyric acid isopropyl ester
isopropyl 4-{[6-(4-bromophenyl)-3-cyano-4-phenylpyridin-2-yl]thio}-3-oxobutanoate
methylethyl 4-[6-(4-bromophenyl)-3-cyano-4-phenyl(2-pyridylthio)]-3-oxobutanoate
propan-2-yl 4-{[6-(4-bromophenyl)-3-cyano-4-phenylpyridin-2-yl]sulfanyl}-3-oxobutanoate

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

A0442/0020408 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.4±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20720.22
ACD/KOC (pH 5.5): 42781.93
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20709.37
ACD/KOC (pH 7.4): 42759.53
Polar Surface Area: 105 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 352.2±5.0 cm3

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