ChemSpider 2D Image | Allyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-1,4-dihydro-3-pyridinecarboxylate | C27H27N3O5S

Allyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC27H27N3O5S
  • Average mass505.585 Da
  • Monoisotopic mass505.167145 Da
  • ChemSpider ID62496335

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-5-Cyano-4-(4-hydroxy-3-méthoxyphényl)-2-méthyl-6-({2-[(2-méthylphényl)amino]-2-oxoéthyl}sulfanyl)-1,4-dihydro-3-pyridinecarboxylate d'allyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 5-cyano-1,4-dihydro-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[[2-[(2-methylphenyl)amino]-2-oxoethyl]thio]-, 2-propen-1-yl ester, (4S)- [ACD/Index Name]
Allyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Allyl-(4S)-5-cyan-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 382.1±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 942.25
ACD/KOC (pH 5.5): 4682.70
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 938.70
ACD/KOC (pH 7.4): 4665.09
Polar Surface Area: 146 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 381.6±5.0 cm3

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