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

• ChemBase ID: 194912
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C25H20O5/c1-16-24(18-8-10-19(28-2)11-9-18)25(27)21-13-12-20(14-23(21)30-16)29-15-22(26)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
• InChIKey: BFSBHYVZCICYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250822
• PubChem CID: 1050276

CALCULATED PROPERTIES

• Acid pKa: 16.673153
• 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: 43.627697 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