2-(3,6-dimethyl-1-benzofuran-2-yl)-6-methyl-4H-chromen-4-one

• ChemBase ID: 182992
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c1(c2cc(=O)c3c(o2)ccc(c3)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc(o2)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H16O3/c1-11-5-7-17-15(8-11)16(21)10-19(22-17)20-13(3)14-6-4-12(2)9-18(14)23-20/h4-10H,1-3H3
• InChIKey: IMCKZEVEGUJKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dimethyl-1-benzofuran-2-yl)-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,6-dimethyl-1-benzofuran-2-yl)-6-methylchromen-4-one

Database IDs

• PubChem SID: 164238902
• PubChem CID: 928169

CALCULATED PROPERTIES

• Acid pKa: 14.01068
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.586774
• LogD (pH = 7.4): 4.586774
• Log P: 4.586774
• Molar Refractivity: 90.8134 cm^3
• Polarizability: 34.962418 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds