4-butyl-7-[2-(4-chlorophenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one

• ChemBase ID: 188271
• Molecular Formular: C22H21ClO4
• Molecular Mass: 384.85274
• Monoisotopic Mass: 384.11283683
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClO4/c1-3-4-5-16-12-21(25)27-22-14(2)20(11-10-18(16)22)26-13-19(24)15-6-8-17(23)9-7-15/h6-12H,3-5,13H2,1-2H3
• InChIKey: MMCFKNSFCLOTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-[2-(4-chlorophenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-[2-(4-chlorophenyl)-2-oxoethoxy]-8-methylchromen-2-one

Database IDs

• PubChem SID: 164244181
• PubChem CID: 1780331

CALCULATED PROPERTIES

• Acid pKa: 16.649082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6084776
• LogD (pH = 7.4): 5.6084776
• Log P: 5.6084776
• Molar Refractivity: 105.8445 cm^3
• Polarizability: 40.704624 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