3-(2,5-dimethoxyphenyl)-4-methyl-6-(2-oxo-2-phenylethoxy)-2H-chromen-2-one

• ChemBase ID: 210987
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)c1ccccc1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)cc(cc2)OCC(=O)c1ccccc1)OC
• InChI: InChI=1S/C26H22O6/c1-16-20-14-19(31-15-22(27)17-7-5-4-6-8-17)10-12-24(20)32-26(28)25(16)21-13-18(29-2)9-11-23(21)30-3/h4-14H,15H2,1-3H3
• InChIKey: JPVZCOIAHPTHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-4-methyl-6-(2-oxo-2-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-4-methyl-6-(2-oxo-2-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164266897
• PubChem CID: 4837280

CALCULATED PROPERTIES

• Acid pKa: 16.70101
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.510051
• LogD (pH = 7.4): 4.510051
• Log P: 4.510051
• Molar Refractivity: 119.574 cm^3
• Polarizability: 46.235744 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds