N-[(1E)-2-(3-acetylphenyl)-2,3-dihydro-1H-isoindol-1-ylidene]-2-chloroacetamide

• ChemBase ID: 229357
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: C\1(=N\C(=O)CCl)/N(Cc2c1cccc2)c1cc(C(=O)C)ccc1
• Canonical SMILES: ClCC(=O)/N=C\1/N(Cc2c1cccc2)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H15ClN2O2/c1-12(22)13-6-4-7-15(9-13)21-11-14-5-2-3-8-16(14)18(21)20-17(23)10-19/h2-9H,10-11H2,1H3/b20-18+
• InChIKey: BOIOQQLTDKMNRQ-CZIZESTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-2-(3-acetylphenyl)-2,3-dihydro-1H-isoindol-1-ylidene]-2-chloroacetamide
• IUPAC Traditional name: N-[(1E)-2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-2-chloroacetamide
• Synonyms: N-[2-(3-Acetyl-phenyl)-2,3-dihydro-isoindol-1-ylidene]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03965239
• PubChem SID: 164285267
• PubChem CID: 2385930

CALCULATED PROPERTIES

• Acid pKa: 14.316054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.631448
• LogD (pH = 7.4): 2.6314485
• Log P: 2.6314485
• Molar Refractivity: 90.9599 cm^3
• Polarizability: 34.03473 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.837

Product Information

• Purity: 95%