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

• ChemBase ID: 194267
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)c1ccccc1)C)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H20O4/c1-4-17-13(2)18-11-10-16(12-19(18)25-21(17)23)24-14(3)20(22)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3
• InChIKey: NLOYUWUAIVLYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250177
• PubChem CID: 3841903

CALCULATED PROPERTIES

• Acid pKa: 16.937746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.566189
• LogD (pH = 7.4): 4.566189
• Log P: 4.566189
• Molar Refractivity: 95.6475 cm^3
• Polarizability: 37.065052 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds