3-ethyl-4,8-dimethyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-2-one

• ChemBase ID: 193857
• Molecular Formular: C27H24O4
• Molecular Mass: 412.47706
• Monoisotopic Mass: 412.16745925
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)c1ccccc1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H24O4/c1-4-22-17(2)23-14-15-25(18(3)26(23)31-27(22)29)30-16-24(28)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3
• InChIKey: OJTWCSPDHMSNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4,8-dimethyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-4,8-dimethyl-7-[2-oxo-2-(4-phenylphenyl)ethoxy]chromen-2-one

Database IDs

• PubChem SID: 164249767
• PubChem CID: 1798079

CALCULATED PROPERTIES

• Acid pKa: 16.685503
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.158071
• LogD (pH = 7.4): 6.158071
• Log P: 6.158071
• Molar Refractivity: 121.331 cm^3
• Polarizability: 47.978855 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