ChemSpider 2D Image | 4-[(4-{[6-Bromo-3-(methoxycarbonyl)-1-oxo-4-phenyl-2(1H)-isoquinolinyl]methyl}phenyl)amino]-4-oxobutanoic acid | C28H23BrN2O6

4-[(4-{[6-Bromo-3-(methoxycarbonyl)-1-oxo-4-phenyl-2(1H)-isoquinolinyl]methyl}phenyl)amino]-4-oxobutanoic acid

  • Molecular FormulaC28H23BrN2O6
  • Average mass563.396 Da
  • Monoisotopic mass562.073914 Da
  • ChemSpider ID8328534

More details:

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

3-Isoquinolinecarboxylic acid, 6-bromo-2-[[4-[(3-carboxy-1-oxopropyl)amino]phenyl]methyl]-1,2-dihydro-1-oxo-4-phenyl-, 3-methyl ester [ACD/Index Name]
4-[(4-{[6-Brom-3-(methoxycarbonyl)-1-oxo-4-phenyl-2(1H)-isochinolinyl]methyl}phenyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[(4-{[6-Bromo-3-(methoxycarbonyl)-1-oxo-4-phenyl-2(1H)-isoquinolinyl]methyl}phenyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
Acide 4-[(4-{[6-bromo-3-(méthoxycarbonyl)-1-oxo-4-phényl-2(1H)-isoquinoléinyl]méthyl}phényl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]

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

446 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 814.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 446.6±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 137.57
ACD/KOC (pH 5.5): 588.52
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 9.30
Polar Surface Area: 113 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 370.1±3.0 cm3

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