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

• ChemBase ID: 194192
• Molecular Formular: C28H24O3
• Molecular Mass: 408.48836
• Monoisotopic Mass: 408.17254463
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1ccc(cc1)c1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1occ(c1c(c2)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H24O3/c1-3-4-8-22-16-25(29)31-24-15-18(2)26-23(17-30-28(26)27(22)24)21-13-11-20(12-14-21)19-9-6-5-7-10-19/h5-7,9-17H,3-4,8H2,1-2H3
• InChIKey: IVWMIALYMAYMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250102
• PubChem CID: 3837096

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: 51.32648 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