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

• ChemBase ID: 204121
• Molecular Formular: C23H22O3
• Molecular Mass: 346.41898
• Monoisotopic Mass: 346.15689456
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occ2c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(coc1c2C)c1ccc(cc1)C
• InChI: InChI=1S/C23H22O3/c1-4-5-6-17-11-21(24)26-23-15(3)22-19(12-18(17)23)20(13-25-22)16-9-7-14(2)8-10-16/h7-13H,4-6H2,1-3H3
• InChIKey: AXBWKLPRXFQSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260031
• PubChem CID: 1767836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.249652
• LogD (pH = 7.4): 6.249652
• Log P: 6.249652
• Molar Refractivity: 103.6933 cm^3
• Polarizability: 42.01306 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