4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

• ChemBase ID: 71526
• Molecular Formular: C14H11Cl4NO4
• Molecular Mass: 399.05344
• Monoisotopic Mass: 396.94421856
• SMILES: c1(c(c(c(c2c1C(=O)N(C2=O)C(CC(C)C)C(=O)O)Cl)Cl)Cl)Cl
• Canonical SMILES: CC(CC(N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl)C(=O)O)C
• InChI: InChI=1S/C14H11Cl4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)
• InChIKey: BHFNZHRVWJEXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoic acid
• Synonyms: 4-Methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanoic acid

Database IDs

• PubChem SID: 162103663
• PubChem CID: 2901829

CALCULATED PROPERTIES

• Acid pKa: 2.799904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9931633
• LogD (pH = 7.4): 1.1400831
• Log P: 4.6341357
• Molar Refractivity: 87.6828 cm^3
• Polarizability: 33.718975 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT