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Etofibrate
CAS: 31637-97-5 | C18H18ClNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31637-97-5
Molecular Formula:
C18H18ClNO5
Molecular Mass:
363.80 g/mol
Names and Synonyms:
Etofibrate
3-Pyridinecarboxylic acid, 2-[2-(4-chlorophenoxy)-2-methyl-1-oxopropoxy]ethyl ester
Nicotinic acid, 2-hydroxyethyl ester 2-(p-chlorophenoxy)-2-methylpropionate (ester)
Etofibrate
Lipo-Merz
Ethofibrate
Tricerol
Identifiers:
SMILES:
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
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
Key Properties
Melting Point
100 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.80 g/mol | CAS Common Chemistry |
| 363.7970000000001 g/mol | RDKit | |
| 363.087350356 g/mol | RDKit | |
| 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 |
| LogP | 3.292600000000001 | RDKit |
| Molar Refractivity | 91.63750000000003 | RDKit |
