3-(2-methoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4H-chromen-4-one

• ChemBase ID: 194685
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccc(cc1)OC)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1OC
• InChI: InChI=1S/C25H20O6/c1-28-17-9-7-16(8-10-17)22(26)15-30-18-11-12-20-24(13-18)31-14-21(25(20)27)19-5-3-4-6-23(19)29-2/h3-14H,15H2,1-2H3
• InChIKey: FDQPCYZUZHTDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one

Database IDs

• PubChem SID: 164250595
• PubChem CID: 1308392

CALCULATED PROPERTIES

• Acid pKa: 16.853432
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.096777
• LogD (pH = 7.4): 4.096777
• Log P: 4.096777
• Molar Refractivity: 115.0315 cm^3
• Polarizability: 44.308605 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