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Molecule
Etofibrate
CAS: 31637-97-5 · C18H18ClNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31637-97-5
- Molecular Formula
- C18H18ClNO5
- Molecular Mass
- 363.80 g/mol
Identifiers
CAS Registry Number
31637-97-5
SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChI Key
XXRVYAFBUDSLJX-UHFFFAOYSA-N
InChI
InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
Names and Synonyms
- Etofibrate Common Name
- 3-Pyridinecarboxylic acid, 2-[2-(4-chlorophenoxy)-2-methyl-1-oxopropoxy]ethyl ester Synonym
- Nicotinic acid, 2-hydroxyethyl ester 2-(p-chlorophenoxy)-2-methylpropionate (ester) Synonym
- Etofibrate Synonym
- Lipo-Merz Synonym
- Ethofibrate Synonym
- Tricerol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.80 g/mol | CAS Common Chemistry |
| 363.7970000000001 g/mol | RDKit | |
| 363.797 g/mol | RDKit | |
| 363.794 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCOC(=O)C(OC1=CC=C(Cl)C=C1)(C)C)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXRVYAFBUDSLJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Etofibrate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.72 Ų | RDKit |
| 74.19 Ų | chempirical lib | |
| LogP | 3.292600000000001 | RDKit |
| 3.2926 | RDKit | |
| Molar Refractivity | 91.63750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 363.087350356 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 |
|---|
200 ppm
180
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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 = 363.80 g/mol. Edit any field — others recompute live.
