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ChemSpider 2D Image | 3-(4-Biphenylyl)-4-cyano-1-methyl-5-(methylsulfanyl)-1H-pyrrole-2-carboxylic acid | C20H16N2O2S

3-(4-Biphenylyl)-4-cyano-1-methyl-5-(methylsulfanyl)-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC20H16N2O2S
  • Average mass348.418 Da
  • Monoisotopic mass348.093262 Da
  • ChemSpider ID23276185

More details:

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

1H-Pyrrole-2-carboxylic acid, 3-[1,1'-biphenyl]-4-yl-4-cyano-1-methyl-5-(methylthio)- [ACD/Index Name]
3-(4-Biphenylyl)-4-cyan-1-methyl-5-(methylsulfanyl)-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
3-(4-Biphenylyl)-4-cyano-1-methyl-5-(methylsulfanyl)-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
3-(biphenyl-4-yl)-4-cyano-1-methyl-5-(methylsulfanyl)-1H-pyrrole-2-carboxylic acid
Acide 3-(4-biphénylyl)-4-cyano-1-méthyl-5-(méthylsulfanyl)-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
3-biphenyl-4-yl-4-cyano-1-methyl-5-methylsulfanyl-1H-pyrrole-2-carboxylic acid
CHEMBL385220
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL385220/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 119.45
ACD/KOC (pH 5.5): 473.28
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 12.10
Polar Surface Area: 91 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 283.9±7.0 cm3

Click to predict properties on the Chemicalize site


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