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

• ChemBase ID: 198226
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)c1ccccc1)CC)C
• Canonical SMILES: CCC(C(=O)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H18O4/c1-3-17(20(22)14-7-5-4-6-8-14)23-15-9-10-16-13(2)11-19(21)24-18(16)12-15/h4-12,17H,3H2,1-2H3
• InChIKey: MBMUYZNCTXYWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254136
• PubChem CID: 2947226

CALCULATED PROPERTIES

• Acid pKa: 17.558487
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.248592
• LogD (pH = 7.4): 4.248592
• Log P: 4.248592
• Molar Refractivity: 91.2134 cm^3
• Polarizability: 35.22319 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds