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

• ChemBase ID: 194802
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)OC)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C
• InChI: InChI=1S/C26H22O6/c1-16-25(20-6-4-5-7-23(20)30-3)26(28)21-13-12-19(14-24(21)32-16)31-15-22(27)17-8-10-18(29-2)11-9-17/h4-14H,15H2,1-3H3
• InChIKey: IVJJYONNFHSMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250712
• PubChem CID: 1304139

CALCULATED PROPERTIES

• Acid pKa: 16.853361
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2988496
• LogD (pH = 7.4): 4.2988496
• Log P: 4.2988496
• Molar Refractivity: 120.8506 cm^3
• Polarizability: 46.148396 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds