4-(3,5-dimethyl-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one

• ChemBase ID: 201609
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H16O3/c1-11-5-7-17-15(8-11)13(3)20(23-17)16-10-19(21)22-18-9-12(2)4-6-14(16)18/h4-10H,1-3H3
• InChIKey: QBFVPWCOZFHEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(3,5-dimethyl-1-benzofuran-2-yl)-7-methylchromen-2-one

Database IDs

• PubChem SID: 164257519
• PubChem CID: 908904

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.835947
• LogD (pH = 7.4): 4.835947
• Log P: 4.835947
• Molar Refractivity: 98.9435 cm^3
• Polarizability: 34.975403 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