3-(3,4-dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one

• ChemBase ID: 194858
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C26H22O6/c1-16-25(18-9-12-22(29-2)24(13-18)30-3)26(28)20-11-10-19(14-23(20)32-16)31-15-21(27)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
• InChIKey: HRIHVLMRGDVVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)chromen-4-one

Database IDs

• PubChem SID: 164250768
• PubChem CID: 1050277

CALCULATED PROPERTIES

• Acid pKa: 16.673151
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2988496
• LogD (pH = 7.4): 4.2988496
• Log P: 4.2988496
• Molar Refractivity: 120.8506 cm^3
• Polarizability: 46.14849 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds