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

• ChemBase ID: 186596
• Molecular Formular: C19H15ClO4
• Molecular Mass: 342.773
• Monoisotopic Mass: 342.06588664
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H15ClO4/c1-2-12-9-19(22)24-18-10-15(7-8-16(12)18)23-11-17(21)13-3-5-14(20)6-4-13/h3-10H,2,11H2,1H3
• InChIKey: XUQLPPRJAZLDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242506
• PubChem CID: 854509

CALCULATED PROPERTIES

• Acid pKa: 16.645294
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.205919
• LogD (pH = 7.4): 4.205919
• Log P: 4.205919
• Molar Refractivity: 91.6013 cm^3
• Polarizability: 35.264183 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