4-ethyl-8-methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one

• ChemBase ID: 187526
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccccc1
• InChI: InChI=1S/C20H18O4/c1-3-14-11-19(22)24-20-13(2)18(10-9-16(14)20)23-12-17(21)15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3
• InChIKey: URTGFLAOFFMPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-8-methyl-7-(2-oxo-2-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164243436
• PubChem CID: 882852

CALCULATED PROPERTIES

• Acid pKa: 16.69121
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1152954
• LogD (pH = 7.4): 4.1152954
• Log P: 4.1152954
• Molar Refractivity: 91.8377 cm^3
• Polarizability: 35.14827 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