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

• ChemBase ID: 188316
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)c1ccc(cc1)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C25H20O6/c1-28-18-7-3-16(4-8-18)22-14-25(27)31-24-13-20(11-12-21(22)24)30-15-23(26)17-5-9-19(29-2)10-6-17/h3-14H,15H2,1-2H3
• InChIKey: YZHMWJGQEUCYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244226
• PubChem CID: 1347720

CALCULATED PROPERTIES

• Acid pKa: 16.865747
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9757667
• LogD (pH = 7.4): 3.9757667
• Log P: 3.9757667
• Molar Refractivity: 124.3926 cm^3
• Polarizability: 44.321007 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