5-[2-(4-chlorophenyl)-2-oxoethoxy]-4-ethyl-7-methyl-2H-chromen-2-one

• ChemBase ID: 186556
• Molecular Formular: C20H17ClO4
• Molecular Mass: 356.79958
• Monoisotopic Mass: 356.0815367
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1ccc(cc1)Cl)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)c1ccc(cc1)Cl)cc(c2)C
• InChI: InChI=1S/C20H17ClO4/c1-3-13-10-19(23)25-18-9-12(2)8-17(20(13)18)24-11-16(22)14-4-6-15(21)7-5-14/h4-10H,3,11H2,1-2H3
• InChIKey: RDBVDHUEGMBRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-chlorophenyl)-2-oxoethoxy]-4-ethyl-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5-[2-(4-chlorophenyl)-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one

Database IDs

• PubChem SID: 164242466
• PubChem CID: 1801674

CALCULATED PROPERTIES

• Acid pKa: 16.627483
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.71934
• LogD (pH = 7.4): 4.71934
• Log P: 4.71934
• Molar Refractivity: 96.6425 cm^3
• Polarizability: 37.027973 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