3-ethyl-4-methyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-2-one

• ChemBase ID: 194584
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccc(cc1)c1ccccc1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H22O4/c1-3-22-17(2)23-14-13-21(15-25(23)30-26(22)28)29-16-24(27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15H,3,16H2,1-2H3
• InChIKey: NGOHWKPYSVPODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-4-methyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]chromen-2-one

Database IDs

• PubChem SID: 164250494
• PubChem CID: 1748170

CALCULATED PROPERTIES

• Acid pKa: 16.681694
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.64465
• LogD (pH = 7.4): 5.64465
• Log P: 5.64465
• Molar Refractivity: 116.2898 cm^3
• Polarizability: 46.210323 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds