6-benzyl-5,9-dimethyl-3-(4-methylphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 189913
• Molecular Formular: C27H22O3
• Molecular Mass: 394.46178
• Monoisotopic Mass: 394.15689456
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)occ1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1cc1c(C)c(Cc3ccccc3)c(=O)oc1c2C
• InChI: InChI=1S/C27H22O3/c1-16-9-11-20(12-10-16)24-15-29-25-18(3)26-21(14-23(24)25)17(2)22(27(28)30-26)13-19-7-5-4-6-8-19/h4-12,14-15H,13H2,1-3H3
• InChIKey: ILKJTKQWIVFKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-5,9-dimethyl-3-(4-methylphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-benzyl-5,9-dimethyl-3-(4-methylphenyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164245823
• PubChem CID: 3326755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8898687
• LogD (pH = 7.4): 6.8898687
• Log P: 6.8898687
• Molar Refractivity: 118.9434 cm^3
• Polarizability: 47.96046 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds