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Efaproxiral
CAS: 131179-95-8 | C20H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131179-95-8
Molecular Formula:
C20H23NO4
Molecular Mass:
341.41 g/mol
Names and Synonyms:
Efaproxiral
Propanoic acid, 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methyl-
2-[4-[2-[(3,5-Dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
RSR 13
2-[4-[[[(3,5-Dimethylphenyl)amino]carbonyl]methyl]phenoxy]-2-methylpropionic acid
Efaproxiral
2-[4-[(3,5-Dimethylanilino carbonyl)methyl]phenoxy]-2-methylpropionic acid
Identifiers:
SMILES:
Cc1cc(C)cc(N=C(O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
InChI:
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
Key Properties
Melting Point
138-139 °C @ Solvent: Heptane
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 | 341.41 g/mol | CAS Common Chemistry |
| 341.40700000000004 g/mol | RDKit | |
| 341.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(C=C1)CC(=O)NC=2C=C(C=C(C2)C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=BNFRJXLZYUTIII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | Efaproxiral | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.376140000000002 | RDKit |
| Molar Refractivity | 98.12860000000005 | RDKit |
