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Molecule
Ketoconazole
CAS: 65277-42-1 · C26H28Cl2N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65277-42-1
- Molecular Formula
- C26H28Cl2N4O4
- Molecular Mass
- 531.44 g/mol
Identifiers
CAS Registry Number
65277-42-1
SMILES
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChI Key
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
Names and Synonyms
- Ketoconazole Synonym
- 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- Synonym
- Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis- Synonym
- Piperazine, 1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel- Synonym
- 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 Synonym
- Ketoconazole Synonym
- R 41400 Synonym
- Nizoral Synonym
- (±)-Ketoconazole Synonym
- Fungoral Synonym
- Nizral Synonym
- Orifungal M Synonym
- Ketoderm Synonym
- Panfungol Synonym
- Ketoisdin Synonym
- Fungarest Synonym
- Brizoral Synonym
- Onofin K Synonym
- Ketozoral Synonym
- Phytorol Synonym
- Tocon Synonym
- Nizaral Synonym
- Micosin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 531.44 g/mol | CAS Common Chemistry |
| 531.4399999999999 g/mol | RDKit | |
| 532.442 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1CCN(C2=CC=C(OCC3OC(OC3)(C4=CC=C(Cl)C=C4Cl)CN5C=NC=C5)C=C2)CC1)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XMAYWYJOQHXEEK-MKNUCDGGNA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Ketoconazole | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.06 Ų | RDKit |
| 75.14 Ų | chempirical lib | |
| LogP | 4.205800000000003 | RDKit |
| 4.2058 | RDKit | |
| Molar Refractivity | 137.5959999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 530.148760736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 531.44 g/mol. Edit any field — others recompute live.
