3-(4-methoxybenzoyl)-6-methyl-4H-chromen-4-one

• ChemBase ID: 187426
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C18H14O4/c1-11-3-8-16-14(9-11)18(20)15(10-22-16)17(19)12-4-6-13(21-2)7-5-12/h3-10H,1-2H3
• InChIKey: NGHKWEZOUMNAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxybenzoyl)-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-methoxybenzoyl)-6-methylchromen-4-one

Database IDs

• PubChem SID: 164243336
• PubChem CID: 685417

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3667128
• LogD (pH = 7.4): 3.3667128
• Log P: 3.3667128
• Molar Refractivity: 82.6839 cm^3
• Polarizability: 31.374777 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