4-butyl-7-methyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 193992
• Molecular Formular: C23H24O4
• Molecular Mass: 364.43426
• Monoisotopic Mass: 364.16745925
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)c1ccccc1)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C23H24O4/c1-4-5-9-18-14-21(24)27-20-13-15(2)12-19(22(18)20)26-16(3)23(25)17-10-7-6-8-11-17/h6-8,10-14,16H,4-5,9H2,1-3H3
• InChIKey: HRUVIWKVZXKBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-methyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164249902
• PubChem CID: 5147087

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 5.573197
• LogD (pH = 7.4): 5.573197
• Log P: 5.573197
• Molar Refractivity: 105.5336 cm^3
• Polarizability: 40.675117 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 16.920029
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds