2-[4-(4,5-dichloro-1H-imidazol-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 82847
• Molecular Formular: C15H13Cl2N3O2
• Molecular Mass: 338.18862
• Monoisotopic Mass: 337.03848203
• SMILES: N1(C(=O)c2ccccc2C1=O)CCCCn1c(c(Cl)nc1)Cl
• Canonical SMILES: O=C1N(CCCCn2cnc(c2Cl)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H13Cl2N3O2/c16-12-13(17)19(9-18-12)7-3-4-8-20-14(21)10-5-1-2-6-11(10)15(20)22/h1-2,5-6,9H,3-4,7-8H2
• InChIKey: KOHHCGDBJIPFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,5-dichloro-1H-imidazol-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[4-(4,5-dichloroimidazol-1-yl)butyl]isoindole-1,3-dione
• Synonyms: 2-[4-(4,5-dichloro-1H-imidazol-1-yl)butyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD01763939
• PubChem SID: 162069966
• PubChem CID: 2779185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.542987
• LogD (pH = 7.4): 2.544605
• Log P: 2.5446255
• Molar Refractivity: 86.334 cm^3
• Polarizability: 31.814722 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true