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2-[2,6-Dimethyl-4-[(1E)-3-[4-(Methylthio)Phenyl]-3-Oxo-1-Propen-1-Yl]Phenoxy]-2-Methylpropanoic Acid
CAS: 923978-27-2 | C22H24O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
923978-27-2
Molecular Formula:
C22H24O4S
Molecular Mass:
384.50 g/mol
Names and Synonyms:
2-[2,6-Dimethyl-4-[(1E)-3-[4-(Methylthio)Phenyl]-3-Oxo-1-Propen-1-Yl]Phenoxy]-2-Methylpropanoic Acid
Propanoic acid, 2-[2,6-dimethyl-4-[(1E)-3-[4-(methylthio)phenyl]-3-oxo-1-propen-1-yl]phenoxy]-2-methyl-
2-[2,6-Dimethyl-4-[(1E)-3-[4-(methylthio)phenyl]-3-oxo-1-propen-1-yl]phenoxy]-2-methylpropanoic acid
GFT 505
Elafibranor
GFT-505
Identifiers:
SMILES:
CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChI:
InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 384.50 g/mol | CAS Common Chemistry |
| 384.49700000000007 g/mol | RDKit | |
| 384.1395302479999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC=1C(=CC(C=CC(=O)C2=CC=C(SC)C=C2)=CC1C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=AFLFKFHDSCQHOL-IZZDOVSWSA-N | CAS Common Chemistry |
| Name | 2-[2,6-Dimethyl-4-[(1E)-3-[4-(methylthio)phenyl]-3-oxo-1-propen-1-yl]phenoxy]-2-methylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 5.163440000000004 | RDKit |
| Molar Refractivity | 109.84630000000006 | RDKit |
