4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one | SBID = 2107 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 63.6 | ||
| Ertl TPSA/Å2: | 67.51 | ||
| Hydrophilicity (PubChem XLogP): | 2.7 | ||
| Hydrophilicity (Cheng XLogP3): | 2.2 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 1.0 | ||
| 3D Volume/Å3: | 241.0 | ||
| Sum Formula: | C19H16O4 | ||
| M / g/mol: | 308.3 | ||
| Complexity: | 502.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
- Preferred Abbreviation: warfarin
- IUPAC Name: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
- CAS:
- CID: 54678486
- InChiKey: PJVWKTKQMONHTI-UHFFFAOYSA-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
- CanoSmiles: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
- IsoSmiles: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
