3-benzoyl-7-methoxy-2H-chromen-2-one

• ChemBase ID: 160966
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: c1(ccc2c(c1)oc(=O)c(c2)C(=O)c1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H12O4/c1-20-13-8-7-12-9-14(17(19)21-15(12)10-13)16(18)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: HYORIVUCOQKMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-benzoyl-7-methoxychromen-2-one
• Synonyms: 3-Benzoyl-7-methoxy-2H-1-benzopyran-2-one; 7-Methoxy-3-benzoylcoumarin; NSC 379520; 3-Benzoyl-7-methoxy Coumarin

Database IDs

• CAS Number: 64267-12-5
• PubChem SID: 162255101
• PubChem CID: 342533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9671705
• LogD (pH = 7.4): 2.9671705
• Log P: 2.9671705
• Molar Refractivity: 77.9032 cm^3
• Polarizability: 29.700123 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B208210

Coumarin derivative as photosensitizer photopolymer imaging.

REFERENCES

• Moffett, R., et al.: J. Med. Chem., 9, 475 (1966)
• Lin, S., et al.: Photochem. Photobiol., 54, 361 (1966)
• Takechi, H., et al.: Chem. Pharm. Bull., 48, 1702 (1966)