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Etodolac
CAS: 41340-25-4 | C17H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41340-25-4
Molecular Formula:
C17H21NO3
Molecular Mass:
287.36 g/mol
Names and Synonyms:
Etodolac
Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-
(RS)-Etodolic acid
Lodine
Zedolac
Ultradol
Tedolan
Ramodar
Edolan
NSC 282126
Etogesic
Lodin XL
Napilac
Etodine
Eccoxolac
1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-acetic acid
Flancox
Etopan
2-(1,8-Diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
1,8-Diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic acid
Etodolic acid
AY 24236
Etodolac
NIH 9918
(±)-Etodolac
Identifiers:
SMILES:
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChI:
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
Key Properties
Melting Point
146.5 °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 | 287.36 g/mol | CAS Common Chemistry |
| 287.35900000000004 g/mol | RDKit | |
| 287.152143532 g/mol | RDKit | |
| 287.359 g/mol | RDKit | |
| 288.367 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1(OCCC=2C=3C=CC=C(C3NC21)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.5 °C | CAS Common Chemistry |
| Name | Etodolac | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.32000000000001 Ų | RDKit |
| 62.32 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 3.383000000000002 | RDKit |
| 3.383 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 81.55450000000005 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.53 | chempirical lib |
Related Molecules
Other compounds with formula C17H21NO3
