3-(2-methoxyphenoxy)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one

• ChemBase ID: 200424
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccccc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C25H20O6/c1-16-25(31-22-11-7-6-10-21(22)28-2)24(27)19-13-12-18(14-23(19)30-16)29-15-20(26)17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
• InChIKey: BDAIIJAEMTVLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-methoxyphenoxy)-2-methyl-7-(2-oxo-2-phenylethoxy)chromen-4-one

Database IDs

• PubChem SID: 164256334
• PubChem CID: 1757830

CALCULATED PROPERTIES

• Acid pKa: 16.67092
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3454614
• LogD (pH = 7.4): 4.3454614
• Log P: 4.3454614
• Molar Refractivity: 116.1626 cm^3
• Polarizability: 44.240555 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