3-(2,5-dimethoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 212044
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)c1ccc(cc1)OC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)c(c2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H22O7/c1-29-18-7-4-16(5-8-18)23(27)15-32-20-9-6-17-12-22(26(28)33-25(17)14-20)21-13-19(30-2)10-11-24(21)31-3/h4-14H,15H2,1-3H3
• InChIKey: IDMPQTBZSOBWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164267954
• PubChem CID: 4839682

CALCULATED PROPERTIES

• Acid pKa: 16.867666
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0529847
• LogD (pH = 7.4): 4.0529847
• Log P: 4.0529847
• Molar Refractivity: 121.7552 cm^3
• Polarizability: 46.92186 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