Ketoconazole

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Properties Simple | Detailed

Formula C26H28Cl2N4O4
IUPAC Name 1-[4-[4-[[(2r,4s)-2-(2,4-dichlorobenzene-3,5-diid-1-yl)-2-(2,4-dihydroimidazol-1-ium-2,4-diylium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Molecular Mass 531.431 g·mol−1
Heat of Formation 1310.1 ± 16.7 kJ·mol−1
Dipole Moment 12.45 ± 1.08 D
Volume 581.34 Å 3
Surface Area 437.29 Å 2
HOMO Energy -5.84 ± 0.55 eV
LUMO Energy -4.44 ± eV
Point Group Symmetry C1
Synonyms
  • ()-cis-1-acetyl-4-(4-[(2-[2,4-dichlorophenyl]-2-[1h-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl)-methoxy]phenyl)piperazine
  • (+)-ketoconazole
  • 1-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1-imidazolylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone
  • 1-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
  • bpbio1_000635
  • cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine
  • cis-1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
  • ktn
  • kz
  • piperazine, (+)-1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-
  • piperazine, (+/-)-1-acetyl-4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-
  • r 41,400
  • tocris-1103
InChIKey XMAYWYJOQHXEEK-OZXSUGGESA-N
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