4-butyl-5-[(4-methoxyphenyl)methoxy]-7-methyl-2H-chromen-2-one

• ChemBase ID: 195061
• Molecular Formular: C22H24O4
• Molecular Mass: 352.42356
• Monoisotopic Mass: 352.16745925
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1ccc(cc1)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCc1ccc(cc1)OC)cc(c2)C
• InChI: InChI=1S/C22H24O4/c1-4-5-6-17-13-21(23)26-20-12-15(2)11-19(22(17)20)25-14-16-7-9-18(24-3)10-8-16/h7-13H,4-6,14H2,1-3H3
• InChIKey: KGANHRKGWCXPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-[(4-methoxyphenyl)methoxy]-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-5-[(4-methoxyphenyl)methoxy]-7-methylchromen-2-one

Database IDs

• PubChem SID: 164250971
• PubChem CID: 1798649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.339012
• LogD (pH = 7.4): 5.339012
• Log P: 5.339012
• Molar Refractivity: 102.2138 cm^3
• Polarizability: 39.45427 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds