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Molecule
Fenofibric Acid
CAS: 42017-89-0 · C17H15ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42017-89-0
- Molecular Formula
- C17H15ClO4
- Molecular Mass
- 318.76 g/mol
Identifiers
CAS Registry Number
42017-89-0
SMILES
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChI Key
MQOBSOSZFYZQOK-UHFFFAOYSA-N
InChI
InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
Names and Synonyms
- Fenofibric Acid Common Name
- Propanoic acid, 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl- Synonym
- 2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid Synonym
- 2-[p-(p-Chlorobenzoyl)phenoxy]-2-methylpropionic acid Synonym
- LF 178 acid Synonym
- LF 153 Synonym
- 2-[4′-(p-Chlorobenzoyl)phenoxy]-2-methylpropionic acid Synonym
- Procetofenic acid Synonym
- α-1081 Synonym
- Fenofibric acid Synonym
- NSC 281318 Synonym
- FNF acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.76 g/mol | CAS Common Chemistry |
| 318.75600000000003 g/mol | RDKit | |
| 318.756 g/mol | RDKit | |
| 318.753 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=MQOBSOSZFYZQOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | Fenofibric acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 3.8130000000000033 | RDKit |
| 3.813 | RDKit | |
| Molar Refractivity | 83.66930000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 318.06588664 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
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 318.76 g/mol. Edit any field — others recompute live.
