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Molecule
Famoxadone
CAS: 131807-57-3 · C22H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131807-57-3
- Molecular Formula
- C22H18N2O4
- Molecular Mass
- 374.40 g/mol
Identifiers
CAS Registry Number
131807-57-3
SMILES
CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O
InChI Key
PCCSBWNGDMYFCW-UHFFFAOYSA-N
InChI
InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3
Names and Synonyms
- Famoxadone Common Name
- 2,4-Oxazolidinedione, 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)- Synonym
- 5-Methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-2,4-oxazolidinedione Synonym
- DPX-JE 874 Synonym
- Famoxadone Synonym
- Famoxate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.40 g/mol | CAS Common Chemistry |
| 374.3960000000001 g/mol | RDKit | |
| 374.396 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Famoxadone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C2=CC=C(OC=3C=CC=CC3)C=C2)(C(=O)N1NC=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCCSBWNGDMYFCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | Famoxadone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| 67.64 Ų | chempirical lib | |
| LogP | 4.700000000000003 | RDKit |
| 4.7 | RDKit | |
| Molar Refractivity | 103.70170000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 374.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 374.40 g/mol. Edit any field — others recompute live.
