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

• ChemBase ID: 186823
• Molecular Formular: C20H17ClO4
• Molecular Mass: 356.79958
• Monoisotopic Mass: 356.0815367
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccc(cc1)Cl)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H17ClO4/c1-2-3-14-10-20(23)25-19-11-16(8-9-17(14)19)24-12-18(22)13-4-6-15(21)7-5-13/h4-11H,2-3,12H2,1H3
• InChIKey: APALGHYRUVCWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242733
• PubChem CID: 4209407

CALCULATED PROPERTIES

• Acid pKa: 16.645275
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6504874
• LogD (pH = 7.4): 4.6504874
• Log P: 4.6504874
• Molar Refractivity: 96.2023 cm^3
• Polarizability: 37.10162 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds