ChemSpider 2D Image | 2-[(3E)-3-{[3-(4-Butoxy-3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5-cyano-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyridinyl]ethyl acetate | C31H29FN4O5

2-[(3E)-3-{[3-(4-Butoxy-3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5-cyano-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyridinyl]ethyl acetate

  • Molecular FormulaC31H29FN4O5
  • Average mass556.584 Da
  • Monoisotopic mass556.212219 Da
  • ChemSpider ID12001491

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(3E)-3-{[3-(4-Butoxy-3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5-cyano-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyridinyl]ethyl acetate [ACD/IUPAC Name]
2-[(3E)-3-{[3-(4-Butoxy-3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5-cyano-4-methyl-2,6-dioxo-3,6-dihydropyridin-1(2H)-yl]ethyl acetate
2-[(3E)-3-{[3-(4-Butoxy-3-fluorphenyl)-1-phenyl-1H-pyrazol-4-yl]methylen}-5-cyan-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyridinyl]ethyl-acetat [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1-[2-(acetyloxy)ethyl]-5-[[3-(4-butoxy-3-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene]-1,2,5,6-tetrahydro-4-methyl-2,6-dioxo-, (5E)- [ACD/Index Name]
Acétate de 2-[(3E)-3-{[3-(4-butoxy-3-fluorophényl)-1-phényl-1H-pyrazol-4-yl]méthylène}-5-cyano-4-méthyl-2,6-dioxo-3,6-dihydro-1(2H)-pyridinyl]éthyle [French] [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: 709.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.6±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 152.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3232.97
ACD/KOC (pH 5.5): 11317.95
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3232.97
ACD/KOC (pH 7.4): 11317.95
Polar Surface Area: 115 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 444.9±7.0 cm3

Click to predict properties on the Chemicalize site


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