ChemSpider 2D Image | Methyl 4-{[3-(4-chlorophenyl)-1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoate | C27H20ClFN4O4

Methyl 4-{[3-(4-chlorophenyl)-1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoate

  • Molecular FormulaC27H20ClFN4O4
  • Average mass518.924 Da
  • Monoisotopic mass518.115723 Da
  • ChemSpider ID29237713

More details:

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

4-{[3-(4-Chlorophényl)-1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-1,2,3,6-tetrahydro-2,6-dioxo-7H-purin-7-yl]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[3-(4-chlorophenyl)-1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[3-(4-chlorphenyl)-1-(4-fluorbenzyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]methyl}benzoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 731.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.4±35.7 °C
Index of Refraction: 1.663
Molar Refractivity: 137.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3655.41
ACD/KOC (pH 5.5): 12357.87
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3655.41
ACD/KOC (pH 7.4): 12357.87
Polar Surface Area: 85 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 370.8±7.0 cm3

Click to predict properties on the Chemicalize site


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