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Molecule
Bezafibrate
CAS: 41859-67-0 · C19H20ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41859-67-0
- Molecular Formula
- C19H20ClNO4
- Molecular Mass
- 361.83 g/mol
Identifiers
CAS Registry Number
41859-67-0
SMILES
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChI Key
IIBYAHWJQTYFKB-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
Names and Synonyms
- Bezafibrate Common Name
- Propanoic acid, 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl- Synonym
- 2-[4-[2-[(4-Chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid Synonym
- BM 15075 Synonym
- Bezafibrate Synonym
- Cedur Synonym
- Bezalip Synonym
- Difaterol Synonym
- Befizal Synonym
- Bezatol Synonym
- Benzofibrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.83 g/mol | CAS Common Chemistry |
| 361.82500000000005 g/mol | RDKit | |
| 361.825 g/mol | RDKit | |
| 361.822 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(Cl)C=C2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Bezafibrate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.63 Ų | RDKit |
| LogP | 3.554500000000001 | RDKit |
| 3.5545 | RDKit | |
| 3.47 | chempirical lib | |
| Molar Refractivity | 96.27400000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 361.1080857999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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 = 361.83 g/mol. Edit any field — others recompute live.
