ChemSpider 2D Image | Ethyl 4-ethyl-2-(4-fluorophenyl)-6-methyl-5-{[(2-phenylethyl)sulfanyl]carbonyl}-1,4-dihydro-3-pyridinecarboxylate | C26H28FNO3S

Ethyl 4-ethyl-2-(4-fluorophenyl)-6-methyl-5-{[(2-phenylethyl)sulfanyl]carbonyl}-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC26H28FNO3S
  • Average mass453.569 Da
  • Monoisotopic mass453.177399 Da
  • ChemSpider ID24696289

More details:

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

3-Pyridinecarboxylic acid, 4-ethyl-2-(4-fluorophenyl)-1,4-dihydro-6-methyl-5-[[(2-phenylethyl)thio]carbonyl]-, ethyl ester [ACD/Index Name]
4-Éthyl-2-(4-fluorophényl)-6-méthyl-5-{[(2-phényléthyl)sulfanyl]carbonyl}-1,4-dihydro-3-pyridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-ethyl-2-(4-fluorophenyl)-6-methyl-5-{[(2-phenylethyl)sulfanyl]carbonyl}-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Ethyl-4-ethyl-2-(4-fluorphenyl)-6-methyl-5-{[(2-phenylethyl)sulfanyl]carbonyl}-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
3-(2-phenylethylthio)-5-ethyl-2-methyl-4-ethyl-6-(4-fluorophenyl)-1,4-(+)-dihydropyridin-3,5-dicarboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472235/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21320.22
ACD/KOC (pH 5.5): 43656.17
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21335.44
ACD/KOC (pH 7.4): 43687.34
Polar Surface Area: 81 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 383.5±3.0 cm3

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