8-benzyl-4,9-dimethyl-3-(4-methylphenyl)-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 187985
• Molecular Formular: C27H22O3
• Molecular Mass: 394.46178
• Monoisotopic Mass: 394.15689456
• SMILES: c1(c2c3c(c(co3)c3ccc(cc3)C)c(cc2oc(=O)c1Cc1ccccc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1c(C)cc1c2c(C)c(c(=O)o1)Cc1ccccc1
• InChI: InChI=1S/C27H22O3/c1-16-9-11-20(12-10-16)22-15-29-26-24(22)17(2)13-23-25(26)18(3)21(27(28)30-23)14-19-7-5-4-6-8-19/h4-13,15H,14H2,1-3H3
• InChIKey: YEVBIPMTBKLBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-4,9-dimethyl-3-(4-methylphenyl)-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-benzyl-4,9-dimethyl-3-(4-methylphenyl)furo[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164243895
• PubChem CID: 1773958

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: 47.961784 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