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

• ChemBase ID: 188614
• Molecular Formular: C21H19ClO4
• Molecular Mass: 370.82616
• Monoisotopic Mass: 370.09718677
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccc(cc1)Cl)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClO4/c1-2-3-4-15-11-21(24)26-20-12-17(9-10-18(15)20)25-13-19(23)14-5-7-16(22)8-6-14/h5-12H,2-4,13H2,1H3
• InChIKey: NRPGQSGLJNRKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244524
• PubChem CID: 1637050

CALCULATED PROPERTIES

• Acid pKa: 16.645273
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.095056
• LogD (pH = 7.4): 5.095056
• Log P: 5.095056
• Molar Refractivity: 100.8033 cm^3
• Polarizability: 38.939857 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds