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

• ChemBase ID: 195146
• Molecular Formular: C27H22O4
• Molecular Mass: 410.46118
• Monoisotopic Mass: 410.15180918
• SMILES: c1(c2c3c(c(co3)c3cc(OC)ccc3)c(cc2oc(=O)c1Cc1ccccc1)C)C
• Canonical SMILES: COc1cccc(c1)c1coc2c1c(C)cc1c2c(C)c(c(=O)o1)Cc1ccccc1
• InChI: InChI=1S/C27H22O4/c1-16-12-23-25(17(2)21(27(28)31-23)13-18-8-5-4-6-9-18)26-24(16)22(15-30-26)19-10-7-11-20(14-19)29-3/h4-12,14-15H,13H2,1-3H3
• InChIKey: NMUQRPSYJHVEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251056
• PubChem CID: 1798792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.218776
• LogD (pH = 7.4): 6.218776
• Log P: 6.218776
• Molar Refractivity: 120.3654 cm^3
• Polarizability: 48.668137 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds