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

• ChemBase ID: 194957
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C25H20O5/c1-16-24(19-10-6-7-11-22(19)28-2)25(27)20-13-12-18(14-23(20)30-16)29-15-21(26)17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
• InChIKey: HTSQYMGIONMSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250867
• PubChem CID: 1306477

CALCULATED PROPERTIES

• Acid pKa: 16.673122
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.456521
• LogD (pH = 7.4): 4.456521
• Log P: 4.456521
• Molar Refractivity: 114.3874 cm^3
• Polarizability: 43.630054 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds