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Molecule
Etoxazole
CAS: 153233-91-1 · C21H23F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153233-91-1
- Molecular Formula
- C21H23F2NO2
- Molecular Mass
- 359.42 g/mol
Identifiers
CAS Registry Number
153233-91-1
SMILES
CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1
InChI Key
IXSZQYVWNJNRAL-UHFFFAOYSA-N
InChI
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3
Names and Synonyms
- Etoxazole Synonym
- 2-(2,6-Difluorophenyl)-4-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydrooxazole Synonym
- Oxazole, 2-(2,6-difluorophenyl)-4-[4-(1,1-dimethylethyl)-2-ethoxyphenyl]-4,5-dihydro- Synonym
- YI 5301 Synonym
- Etoxazole Synonym
- Baroque Synonym
- TetraSan Synonym
- Borneo Synonym
- Zeal Synonym
- Yimanzuo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.42 g/mol | CAS Common Chemistry |
| 359.416 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Etoxazole | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(F)=C1C2=NC(C3=CC=C(C=C3OCC)C(C)(C)C)CO2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXSZQYVWNJNRAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101.5 °C | CAS Common Chemistry |
| Name | Etoxazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.82 Ų | RDKit |
| LogP | 5.1791000000000045 | RDKit |
| 5.1791 | RDKit | |
| 4.9 | chempirical lib | |
| Molar Refractivity | 97.89900000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 359.16968541600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 359.42 g/mol. Edit any field — others recompute live.
