4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one

• ChemBase ID: 191855
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1ccc(cc1)OC)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1cc(C)cc2c1c(cc(=O)o2)c1ccc(cc1)OC
• InChI: InChI=1S/C26H22O6/c1-16-12-23(31-15-22(27)18-6-10-20(30-3)11-7-18)26-21(14-25(28)32-24(26)13-16)17-4-8-19(29-2)9-5-17/h4-14H,15H2,1-3H3
• InChIKey: GIIRJRCNEQMNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-7-methylchromen-2-one

Database IDs

• PubChem SID: 164247765
• PubChem CID: 1299662

CALCULATED PROPERTIES

• Acid pKa: 16.846437
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.489188
• LogD (pH = 7.4): 4.489188
• Log P: 4.489188
• Molar Refractivity: 129.4338 cm^3
• Polarizability: 46.086452 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