(2E)-2-[(4-methylphenyl)formamido]-3-phenylprop-2-enoic acid

• ChemBase ID: 113269
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(cc1)C)\C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N/C(=C/c1ccccc1)/C(=O)O
• InChI: InChI=1S/C17H15NO3/c1-12-7-9-14(10-8-12)16(19)18-15(17(20)21)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)(H,20,21)/b15-11+
• InChIKey: SKALUOGVLZXHHK-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(4-methylphenyl)formamido]-3-phenylprop-2-enoic acid
• IUPAC Traditional name: (2E)-2-[(4-methylphenyl)formamido]-3-phenylprop-2-enoic acid
• Synonyms: (2E)-2-[(4-methylbenzoyl)amino]-3-phenylacrylic acid

Database IDs

• MDL Number: MFCD01995434
• PubChem SID: 162098343
• PubChem CID: 2046676

CALCULATED PROPERTIES

• Acid pKa: 3.3673317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.047911
• LogD (pH = 7.4): -0.2442537
• Log P: 3.16669
• Molar Refractivity: 81.8403 cm^3
• Polarizability: 30.380505 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.557

Product Information

• Purity: 95+%