ChemSpider 2D Image | 2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-chromen-4-one | C21H20ClNO5

2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-chromen-4-one

  • Molecular FormulaC21H20ClNO5
  • Average mass401.840 Da
  • Monoisotopic mass401.102997 Da
  • ChemSpider ID23123968

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-chromen-4-one [ACD/IUPAC Name]
2-(2-Chlorophényl)-5,7-dihydroxy-8-[(3R)-3-hydroxy-1-méthyl-4-pipéridinyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-5,7-dihydroxy-8-[(3R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3R)-3-hydroxy-1-methyl-4-piperidinyl]- [ACD/Index Name]
2-(2-Chloro-phenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-piperidin-4-yl)-chromen-4-one
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one
CHEMBL418203
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL418203/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 603.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 90 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 277.3±3.0 cm3

Click to predict properties on the Chemicalize site


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