4-(4-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one

• ChemBase ID: 192219
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C26H22O6/c1-16-24(31-15-23(27)18-5-4-6-20(13-18)30-3)12-11-21-22(14-25(28)32-26(16)21)17-7-9-19(29-2)10-8-17/h4-14H,15H2,1-3H3
• InChIKey: PHUAYAOCHITLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methylchromen-2-one

Database IDs

• PubChem SID: 164248129
• PubChem CID: 1776371

CALCULATED PROPERTIES

• Acid pKa: 16.544226
• 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: 46.087273 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