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

• ChemBase ID: 204532
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCCC)c2)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C22H20O3/c1-3-4-5-16-10-22(23)25-21-12-20-18(11-17(16)21)19(13-24-20)15-8-6-14(2)7-9-15/h6-13H,3-5H2,1-2H3
• InChIKey: VKQLZOKCDYZCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260442
• PubChem CID: 1768981

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: 40.24688 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