(2Z)-3-(4-chlorophenyl)-2-acetamidoprop-2-enoic acid

• ChemBase ID: 113736
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: C(=C\c1ccc(Cl)cc1)(/C(=O)O)\NC(=O)C
• Canonical SMILES: OC(=O)/C(=C/c1ccc(cc1)Cl)/NC(=O)C
• InChI: InChI=1S/C11H10ClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-6-
• InChIKey: SWUMDDFBFZVMFJ-POHAHGRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-chlorophenyl)-2-acetamidoprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-chlorophenyl)-2-acetamidoprop-2-enoic acid
• Synonyms: (2Z)-2-(Acetylamino)-3-(4-chlorophenyl)acrylic acid

Database IDs

• MDL Number: MFCD00177151
• PubChem SID: 162098862
• PubChem CID: 5703256

CALCULATED PROPERTIES

• Acid pKa: 3.5668113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5242198
• LogD (pH = 7.4): -1.9511964
• Log P: 1.403139
• Molar Refractivity: 60.9334 cm^3
• Polarizability: 23.012306 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.189

Product Information

• Purity: 90+%