ChemSpider 2D Image | (2R,4R)-ketoconazole | C26H28Cl2N4O4

(2R,4R)-ketoconazole

  • Molecular FormulaC26H28Cl2N4O4
  • Average mass531.431 Da
  • Monoisotopic mass530.148743 Da
  • ChemSpider ID10242063

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4R)-ketoconazole
1-[4-(4-{[(2R,4R)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-[4-(4-{[(2R,4R)-2-(2,4-Dichlorophényl)-2-(1H-imidazol-1-ylméthyl)-1,3-dioxolan-4-yl]méthoxy}phényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
1-[4-(4-{[(2R,4R)-2-(2,4-Dichlorphenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
142128-58-3 [RN]
83374-59-8 [RN]
Ethanone, 1-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]- [ACD/Index Name]
Piperazine, 1-acetyl-4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-
trans-ketoconazole
UNII:3INP7D7ξ3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3INP7D7ξ3 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1<element>H</element>-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has <stereo>R</stereo> configuration at p ositions 2 and 4. ChEBI CHEBI:48344
      A 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. ChEBI CHEBI:48344

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

Density: 1.4±0.1 g/cm3
Boiling Point: 753.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 409.4±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 139.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 13.55
ACD/KOC (pH 5.5): 91.12
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 249.50
ACD/KOC (pH 7.4): 1677.54
Polar Surface Area: 69 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 385.0±7.0 cm3

Click to predict properties on the Chemicalize site


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