ChemSpider 2D Image | 5-({4-[(3Z)-3-(3-Chloro-4-hydroxy-6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-1H-pyrazol-4-yl]benzyl}carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid | C37H24ClN3O8

5-({4-[(3Z)-3-(3-Chloro-4-hydroxy-6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-1H-pyrazol-4-yl]benzyl}carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

  • Molecular FormulaC37H24ClN3O8
  • Average mass674.055 Da
  • Monoisotopic mass673.125183 Da
  • ChemSpider ID10022630

  • Double-bond stereo - Double-bond stereo

More details:

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

5-({4-[(3Z)-3-(3-Chlor-4-hydroxy-6-oxo-2,4-cyclohexadien-1-yliden)-2,3-dihydro-1H-pyrazol-4-yl]benzyl}carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoesäure [German] [ACD/IUPAC Name]
5-({4-[(3Z)-3-(3-Chloro-4-hydroxy-6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-1H-pyrazol-4-yl]benzyl}carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [ACD/IUPAC Name]
Acide 5-({4-[(3Z)-3-(3-chloro-4-hydroxy-6-oxo-2,4-cyclohexadién-1-ylidène)-2,3-dihydro-1H-pyrazol-4-yl]benzyl}carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthén-9-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[[4-[(3Z)-3-(3-chloro-4-hydroxy-6-oxo-2,4-cyclohexadien-1-ylidene)-2,3-dihydro-1H-pyrazol-4-yl]phenyl]methyl]amino]carbonyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 860.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.0±3.0 kJ/mol
Flash Point: 474.3±34.3 °C
Index of Refraction: 1.805
Molar Refractivity: 176.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 10.24
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 96.5±5.0 dyne/cm
Molar Volume: 410.0±5.0 cm3

Click to predict properties on the Chemicalize site


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