7,8-dimethyl-4-(3-methyl-1-benzofuran-2-yl)-2H-chromen-2-one

• ChemBase ID: 202071
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c1(c2c3c(oc(=O)c2)c(c(cc3)C)C)oc2c(c1C)cccc2
• Canonical SMILES: O=c1oc2c(C)c(C)ccc2c(c1)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H16O3/c1-11-8-9-15-16(10-18(21)23-19(15)12(11)2)20-13(3)14-6-4-5-7-17(14)22-20/h4-10H,1-3H3
• InChIKey: YXSGPNIXQMMZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-4-(3-methyl-1-benzofuran-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dimethyl-4-(3-methyl-1-benzofuran-2-yl)chromen-2-one

Database IDs

• PubChem SID: 164257981
• PubChem CID: 909038

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: 34.977882 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