4-(4-methoxyphenyl)-8-methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one

• ChemBase ID: 189334
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccccc1
• InChI: InChI=1S/C25H20O5/c1-16-23(29-15-22(26)18-6-4-3-5-7-18)13-12-20-21(14-24(27)30-25(16)20)17-8-10-19(28-2)11-9-17/h3-14H,15H2,1-2H3
• InChIKey: PZVCQROWVGXYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-7-(2-oxo-2-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164245244
• PubChem CID: 1346922

CALCULATED PROPERTIES

• Acid pKa: 16.689323
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6468596
• LogD (pH = 7.4): 4.6468596
• Log P: 4.6468596
• Molar Refractivity: 122.9706 cm^3
• Polarizability: 43.567818 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds