7-[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 196864
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)c1cc(c(cc1)C)C)c1ccccc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OC(C(=O)c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C26H22O4/c1-16-9-10-20(13-17(16)2)25(28)26(19-7-5-4-6-8-19)29-21-11-12-22-18(3)14-24(27)30-23(22)15-21/h4-15,26H,1-3H3
• InChIKey: OEWXWTCAWFZETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164252774
• PubChem CID: 2948653

CALCULATED PROPERTIES

• Acid pKa: 16.124918
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1205773
• LogD (pH = 7.4): 6.1205773
• Log P: 6.1205773
• Molar Refractivity: 116.6358 cm^3
• Polarizability: 44.66621 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds