ChemSpider 2D Image | Butyl 2-({(1Z)-2-cyano-3-[(4-iodo-2-methylphenyl)amino]-3-oxo-1-propen-1-yl}amino)benzoate | C22H22IN3O3

Butyl 2-({(1Z)-2-cyano-3-[(4-iodo-2-methylphenyl)amino]-3-oxo-1-propen-1-yl}amino)benzoate

  • Molecular FormulaC22H22IN3O3
  • Average mass503.333 Da
  • Monoisotopic mass503.070587 Da
  • ChemSpider ID34689784

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(1Z)-2-Cyano-3-[(4-iodo-2-méthylphényl)amino]-3-oxo-1-propén-1-yl}amino)benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1Z)-2-cyano-3-[(4-iodo-2-methylphenyl)amino]-3-oxo-1-propen-1-yl]amino]-, butyl ester [ACD/Index Name]
Butyl 2-({(1Z)-2-cyano-3-[(4-iodo-2-methylphenyl)amino]-3-oxo-1-propen-1-yl}amino)benzoate [ACD/IUPAC Name]
Butyl-2-({(1Z)-2-cyan-3-[(4-iod-2-methylphenyl)amino]-3-oxo-1-propen-1-yl}amino)benzoat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 609.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.1±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6470.98
ACD/KOC (pH 5.5): 18598.64
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6460.03
ACD/KOC (pH 7.4): 18567.16
Polar Surface Area: 91 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 331.9±3.0 cm3

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