3-(4-methoxybenzoyl)-4H-chromen-4-one

• ChemBase ID: 187047
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C17H12O4/c1-20-12-8-6-11(7-9-12)16(18)14-10-21-15-5-3-2-4-13(15)17(14)19/h2-10H,1H3
• InChIKey: GBNXJFPBHDQULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzoyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-methoxybenzoyl)chromen-4-one

Database IDs

• PubChem SID: 164242957
• PubChem CID: 775977

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8532915
• LogD (pH = 7.4): 2.8532915
• Log P: 2.8532915
• Molar Refractivity: 77.6427 cm^3
• Polarizability: 29.611773 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds