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Molecule
(-)-Warfarin
CAS: 5543-57-7 · C19H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5543-57-7
- Molecular Formula
- C19H16O4
- Molecular Mass
- 308.33 g/mol
Identifiers
CAS Registry Number
5543-57-7
SMILES
CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChI Key
PJVWKTKQMONHTI-HNNXBMFYSA-N
InChI
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1
Names and Synonyms
- (-)-Warfarin Common Name
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]- Synonym
- Coumarin, 3-(α-acetonylbenzyl)-4-hydroxy-, (S)-(-)- Synonym
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, (S)- Synonym
- 4-Hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one Synonym
- (-)-Warfarin Synonym
- (S)-Warfarin Synonym
- (S)-4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.33 g/mol | CAS Common Chemistry |
| 308.3330000000001 g/mol | RDKit | |
| 308.333 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PJVWKTKQMONHTI-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | (-)-Warfarin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 3.609600000000003 | RDKit |
| 3.6096 | RDKit | |
| Molar Refractivity | 87.73180000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 308.10485899199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 308.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H16O4.
