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

• ChemBase ID: 187089
• Molecular Formular: C25H20O5
• Molecular Mass: 400.4233
• Monoisotopic Mass: 400.13107374
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H20O5/c1-16-23(29-15-22(26)18-8-10-19(28-2)11-9-18)13-12-20-21(14-24(27)30-25(16)20)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
• InChIKey: KSDLQHBETUYEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242999
• PubChem CID: 987897

CALCULATED PROPERTIES

• Acid pKa: 16.869553
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6468596
• LogD (pH = 7.4): 4.6468596
• Log P: 4.6468596
• Molar Refractivity: 122.9706 cm^3
• Polarizability: 43.56802 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds