ChemSpider 2D Image | (4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C27H22N2O3

(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID31016810

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-yliden]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-méthylphényl)-2-propén-1-ylidène]-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[(2E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-2,4-dihydro-5-methyl-2-phenyl-, (4Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2357.41
ACD/KOC (pH 5.5): 9027.82
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2357.45
ACD/KOC (pH 7.4): 9027.97
Polar Surface Area: 51 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 348.3±7.0 cm3

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