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Molecule
Econazole
CAS: 27220-47-9 · C18H15Cl3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27220-47-9
- Molecular Formula
- C18H15Cl3N2O
- Molecular Mass
- 381.69 g/mol
Identifiers
CAS Registry Number
27220-47-9
SMILES
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChI Key
LEZWWPYKPKIXLL-UHFFFAOYSA-N
InChI
InChI=1S/C18H15Cl3N2O/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/h1-9,12,18H,10-11H2
Names and Synonyms
- Econazole Common Name
- 1H-Imidazole, 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]- Synonym
- Imidazole, 1-[2,4-dichloro-β-[(p-chlorobenzyl)oxy]phenethyl]- Synonym
- 1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole Synonym
- Econazole Synonym
- 1-[2,4-Dichloro-β-[(p-chlorobenzyl)oxy]phenethyl]imidazole Synonym
- (±)-Econazole Synonym
- NSC 187789 Synonym
- 1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.69 g/mol | CAS Common Chemistry |
| 381.69000000000005 g/mol | RDKit | |
| 382.689 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15Cl3N2O/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/h1-9,12,18H,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LEZWWPYKPKIXLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.8 °C | CAS Common Chemistry |
| Name | Econazole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 5.801400000000003 | RDKit |
| 5.8014 | RDKit | |
| Molar Refractivity | 97.67100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 380.02499614 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 381.69 g/mol. Edit any field — others recompute live.
