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

• ChemBase ID: 193969
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C22H20O3/c1-3-4-8-16-12-19(23)25-18-11-14(2)20-17(13-24-22(20)21(16)18)15-9-6-5-7-10-15/h5-7,9-13H,3-4,8H2,1-2H3
• InChIKey: LGCGCUZDYYGCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249879
• PubChem CID: 3815446

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7362304
• LogD (pH = 7.4): 5.7362304
• Log P: 5.7362304
• Molar Refractivity: 98.6521 cm^3
• Polarizability: 40.25009 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds