5-butyl-9-methyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197193
• Molecular Formular: C28H24O3
• Molecular Mass: 408.48836
• Monoisotopic Mass: 408.17254463
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occ2c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(coc1c2C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H24O3/c1-3-4-8-22-15-26(29)31-28-18(2)27-24(16-23(22)28)25(17-30-27)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h5-7,9-17H,3-4,8H2,1-2H3
• InChIKey: AOGKQONRJOZQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-9-methyl-3-(4-phenylphenyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-butyl-9-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164253103
• PubChem CID: 1750602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.3834558
• LogD (pH = 7.4): 7.3834558
• Log P: 7.3834558
• Molar Refractivity: 123.7883 cm^3
• Polarizability: 51.32506 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds