(2Z)-4-methyl-3-oxo-N-phenyl-2-(phenylmethylidene)pentanamide

• ChemBase ID: 171774
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: C(=C(\C(=O)Nc1ccccc1)/C(=O)C(C)C)\c1ccccc1
• Canonical SMILES: CC(C(=O)/C(=C/c1ccccc1)/C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22)/b17-13-
• InChIKey: SMUFHBOCNIUNPT-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-methyl-3-oxo-N-phenyl-2-(phenylmethylidene)pentanamide
• IUPAC Traditional name: (2Z)-4-methyl-3-oxo-N-phenyl-2-(phenylmethylidene)pentanamide
• Synonyms: 4-Methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide; 2-Isobutyryl-N-phenyl-3-phenylacrylamide (E/Z mixture)

Database IDs

• CAS Number: 125971-57-5
• PubChem SID: 164227684
• PubChem CID: 23634855

CALCULATED PROPERTIES

• Acid pKa: 13.474966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7307787
• LogD (pH = 7.4): 4.7307787
• Log P: 4.7307787
• Molar Refractivity: 90.164 cm^3
• Polarizability: 33.93222 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - I781040

Intermediate for the synthesis of pyrrole derivatives.