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

• ChemBase ID: 200899
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H20O7/c1-28-17-5-3-16(4-6-17)22(26)14-30-20-11-12-21-23(13-20)31-15-24(25(21)27)32-19-9-7-18(29-2)8-10-19/h3-13,15H,14H2,1-2H3
• InChIKey: NSYRISSXDKGXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256809
• PubChem CID: 1805889

CALCULATED PROPERTIES

• Acid pKa: 16.851234
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.9857173
• LogD (pH = 7.4): 3.9857173
• Log P: 3.9857173
• Molar Refractivity: 116.8067 cm^3
• Polarizability: 44.927185 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds