5-butyl-9-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 188297
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occ2c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C22H20O3/c1-3-4-8-16-11-20(23)25-22-14(2)21-18(12-17(16)22)19(13-24-21)15-9-6-5-7-10-15/h5-7,9-13H,3-4,8H2,1-2H3
• InChIKey: WLTNETDSWFWDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-9-methyl-3-phenyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-butyl-9-methyl-3-phenylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164244207
• PubChem CID: 1780925

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: 40.248764 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