ChemSpider 2D Image | Ketoconazole | C26H28Cl2N4O4


  • Molecular FormulaC26H28Cl2N4O4
  • Average mass531.431 Da
  • Monoisotopic mass530.148743 Da
  • ChemSpider ID3691

More details:

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

(±)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine
1-[4-(4-{[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-{[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-{[2-(2,4-Dichlorphenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]

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

3INP7D7ξ3 [DBID]
CPD-4503 [DBID]
KW 1414 [DBID]
NCI60_002728 [DBID]
Nizoral®|R-41400 [DBID]
NSC317629 [DBID]
R-41400 [DBID]
R9400W927I [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Food Toxin; Antifungal Agent; Metabolite; Cosmetic Toxin; Household Toxin; Synthetic Compound; 14-alpha Demethylase Inhibitor Toxin, Toxin-Target Database T3D2961
      T - Toxic Tocris Bioscience 1103
    • Safety:

      36/37/38-23/24/25 LKT Labs [K1676]
      D01AC08 Wikidata Q407883
      G01AF11 Wikidata Q407883
      H301 H311 H331 H315 H319 H335 LKT Labs [K1676]
      J02AB02 Wikidata Q407883
      Xi, T LKT Labs [K1676]
    • Chemical Class:

      A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [<ital>para</ital>-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respec tively. ChEBI CHEBI:48339
      Cytochrome P450 Tocris Bioscience 1103
    • Bio Activity:

      Cytochrome P450c17 inhibitor Tocris Bioscience 1103

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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