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Molecule
3-Isoxazolecarboxylic Acid, 4,5-Dihydro-5,5-Diphenyl-, Ethyl Ester
CAS: 163520-33-0 · C18H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163520-33-0
- Molecular Formula
- C18H17NO3
- Molecular Mass
- 295.34 g/mol
Identifiers
CAS Registry Number
163520-33-0
SMILES
CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChI Key
MWKVXOJATACCCH-UHFFFAOYSA-N
InChI
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
Names and Synonyms
- 3-Isoxazolecarboxylic Acid, 4,5-Dihydro-5,5-Diphenyl-, Ethyl Ester Synonym
- 3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester Synonym
- Isoxadifen-ethyl Synonym
- HOE 122006 Synonym
- AE-F 122006 Synonym
- Isoxadifen ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.3380000000001 g/mol | RDKit | |
| 295.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NOC(C=2C=CC=CC2)(C=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWKVXOJATACCCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | 3-Isoxazolecarboxylic acid, 4,5-dihydro-5,5-diphenyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.89 Ų | RDKit |
| LogP | 3.2696000000000023 | RDKit |
| 3.2696 | RDKit | |
| Molar Refractivity | 83.43400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 295.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 295.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H17NO3.
