4-(1-benzofuran-2-yl)-6-methyl-2H-chromen-2-one

• ChemBase ID: 198522
• Molecular Formular: C18H12O3
• Molecular Mass: 276.28608
• Monoisotopic Mass: 276.07864424
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C18H12O3/c1-11-6-7-16-13(8-11)14(10-18(19)21-16)17-9-12-4-2-3-5-15(12)20-17/h2-10H,1H3
• InChIKey: GQCJODLHFVLREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-6-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-6-methylchromen-2-one

Database IDs

• PubChem SID: 164254432
• PubChem CID: 907750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8091042
• LogD (pH = 7.4): 3.8091042
• Log P: 3.8091042
• Molar Refractivity: 88.8611 cm^3
• Polarizability: 31.444874 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds