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Molecule
Econazole Nitrate
CAS: 24169-02-6 · C18H16Cl3N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24169-02-6
- Molecular Formula
- C18H16Cl3N3O4
- Molecular Mass
- 444.70 g/mol
Identifiers
CAS Registry Number
24169-02-6
SMILES
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChI Key
DDXORDQKGIZAME-UHFFFAOYSA-N
InChI
InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
Names and Synonyms
- Econazole Nitrate Synonym
- 1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (1:1) Synonym
- Imidazole, 1-[2,4-dichloro-β-[(p-chlorobenzyl)oxy]phenethyl]-, mononitrate Synonym
- 1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, mononitrate Synonym
- 1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, (±)-, mononitrate Synonym
- Econazole nitrate Synonym
- R 14827 Synonym
- 1-[2-(4-Chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole nitrate Synonym
- Pevaryl Synonym
- (±)-Econazole nitrate Synonym
- Spectazole Synonym
- Pargin Synonym
- Epi-Pevaryl Synonym
- Ifenec Synonym
- Ecostatin Synonym
- Micogin Synonym
- SQ 13050 Synonym
- Gyno-Pevaril Synonym
- Palavale Synonym
- Micofugal Synonym
- NSC 243115 Synonym
- Gynoryl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.70 g/mol | CAS Common Chemistry |
| 444.7020000000001 g/mol | RDKit | |
| 444.702 g/mol | RDKit | |
| 445.701 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=DDXORDQKGIZAME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Econazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.42 Ų | RDKit |
| 92.12 Ų | chempirical lib | |
| LogP | 5.453700000000003 | RDKit |
| 5.4537 | RDKit | |
| Molar Refractivity | 106.45190000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 443.0206390319999 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
180
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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 = 444.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16Cl3N3O4.
