7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-ethyl-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 194078
• Molecular Formular: C21H19ClO4
• Molecular Mass: 370.82616
• Monoisotopic Mass: 370.09718677
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)Cl)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClO4/c1-4-16-12(2)17-9-10-19(13(3)20(17)26-21(16)24)25-11-18(23)14-5-7-15(22)8-6-14/h5-10H,4,11H2,1-3H3
• InChIKey: MBSLBYHJUYYTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-ethyl-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-ethyl-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164249988
• PubChem CID: 3842789

CALCULATED PROPERTIES

• Acid pKa: 16.64899
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1148906
• LogD (pH = 7.4): 5.1148906
• Log P: 5.1148906
• Molar Refractivity: 100.9996 cm^3
• Polarizability: 38.865757 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds