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Molecule
Fenoprofen
CAS: 31879-05-7 · C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31879-05-7
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
31879-05-7
SMILES
CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChI Key
RDJGLLICXDHJDY-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)
Names and Synonyms
- Fenoprofen Common Name
- Benzeneacetic acid, α-methyl-3-phenoxy- Synonym
- Hydratropic acid, m-phenoxy- Synonym
- α-Methyl-3-phenoxybenzeneacetic acid Synonym
- 2-(3-Phenoxyphenyl)propionic acid Synonym
- 3-Phenoxyhydratropic acid Synonym
- 2-(m-Phenoxyphenyl)propionic acid Synonym
- Fenoprofen Synonym
- (±)-m-Phenoxyhydratropic acid Synonym
- dl-2-(3-Phenoxyphenyl)propionic acid Synonym
- (±)-2-(3-Phenoxyphenyl)propionic acid Synonym
- (±)-Fenoprofen Synonym
- Lilly 53858 Synonym
- 2-(3-Phenoxyphenyl)-1-propanoic acid Synonym
- 2-(3-Phenoxyphenyl)propanoic acid Synonym
- m-Phenoxyhydratropic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=C(OC=2C=CC=CC2)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenoprofen | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.6670000000000016 | RDKit |
| 3.667 | RDKit | |
| Molar Refractivity | 69.00880000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
| Boiling Point | 168-171 °C @ 0.11 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
