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

• ChemBase ID: 183113
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccccc1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C20H18O4/c1-3-16-13(2)17-10-9-15(11-19(17)24-20(16)22)23-12-18(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
• InChIKey: OGXXCAKPMQLCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-4-methyl-7-(2-oxo-2-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164239023
• PubChem CID: 879355

CALCULATED PROPERTIES

• Acid pKa: 16.687288
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9974244
• LogD (pH = 7.4): 3.9974244
• Log P: 3.9974244
• Molar Refractivity: 91.1536 cm^3
• Polarizability: 35.223244 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