3-ethyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 195031
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H22O4/c1-5-17-13(2)18-11-12-19(14(3)21(18)26-22(17)24)25-15(4)20(23)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3
• InChIKey: GJVAIPDJGFDQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164250941
• PubChem CID: 2939741

CALCULATED PROPERTIES

• Acid pKa: 16.941563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.07961
• LogD (pH = 7.4): 5.07961
• Log P: 5.07961
• Molar Refractivity: 100.6887 cm^3
• Polarizability: 38.832127 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