chempirical

Ketoconazole

C26H28Cl2N4O4CAS 65277-42-1531.43 g/mol

Open in Covalent MOL file
ONNOONNClClO
AcetalAmideAryl halideEtherTertiary amine

Properties

Molecular formula
C26H28Cl2N4O4
Molar mass
531.43 g/mol
Exact mass
530.1488 Da
Melting point
146 °C
logP
4.21Crippen estimate
Polar surface area
69.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
65277-42-1
SMILES
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey
XMAYWYJOQHXEEK-MKNUCDGGNA-N
InChI
InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/s2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

21 names · show all
  • Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-, rel-
  • Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis-
  • Piperazine, 1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-
  • Rel-1-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone
  • R 41400
  • Nizoral
  • (±)-Ketoconazole
  • Fungoral
  • Nizral
  • Orifungal M
  • Ketoderm
  • Panfungol
  • Ketoisdin
  • Fungarest
  • Brizoral
  • Onofin K
  • Ketozoral
  • Phytorol
  • Tocon
  • Nizaral
  • Micosin

Work with Ketoconazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Elubiol67914-69-680 % similar Terconazole67915-31-558 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-134071-44-655 % similar Itraconazole84625-61-651 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-67914-86-743 % similar Propiconazole60207-90-142 % similar cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate61397-56-638 % similar 2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane60207-89-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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