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Molecule
Fenticonazole
CAS: 72479-26-6 · C24H20Cl2N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72479-26-6
- Molecular Formula
- C24H20Cl2N2OS
- Molecular Mass
- 455.41 g/mol
Identifiers
CAS Registry Number
72479-26-6
SMILES
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChI Key
ZCJYUTQZBAIHBS-UHFFFAOYSA-N
InChI
InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
Names and Synonyms
- Fenticonazole Synonym
- 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]- Synonym
- 1-[2-(2,4-Dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]-1H-imidazole Synonym
- Fenticonazole Synonym
- Lomexin Synonym
- 1-(2-(2,4-Dichlorophenyl)-2-((4-(phenylthio)benzyl)oxy)ethyl)-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.41 g/mol | CAS Common Chemistry |
| 455.4100000000001 g/mol | RDKit | |
| 458.298 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(OCC2=CC=C(SC=3C=CC=CC3)C=C2)CN4C=NC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCJYUTQZBAIHBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenticonazole | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 7.299200000000004 | RDKit |
| 7.2992 | RDKit | |
| Molar Refractivity | 123.22600000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 454.06733962 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 455.41 g/mol. Edit any field — others recompute live.
