ChemSpider 2D Image | 1-(2-{[(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-2',3-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[3]en]-4'-yl]amino}ethyl)-3-phenylurea | C25H26ClN3O6

1-(2-{[(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-2',3-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[3]en]-4'-yl]amino}ethyl)-3-phenylurea

  • Molecular FormulaC25H26ClN3O6
  • Average mass499.943 Da
  • Monoisotopic mass499.151001 Da
  • ChemSpider ID60552803

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(2-{[(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-2',3-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[3]en]-4'-yl]amino}ethyl)-3-phenylurea [ACD/IUPAC Name]
Urea, N-[2-[[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2',3-dioxospiro[benzofuran-2(3H),1'-cyclohex[3]en]-4'-yl]amino]ethyl]-N'-phenyl- [ACD/Index 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: 725.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.3±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 509.33
ACD/KOC (pH 5.5): 3000.30
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 517.96
ACD/KOC (pH 7.4): 3051.13
Polar Surface Area: 115 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 359.3±5.0 cm3

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