2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]benzoic acid

• ChemBase ID: 233535
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c1(c(NC(=O)/C=C/c2ccc(cc2)OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C17H15NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b11-8+
• InChIKey: CKQMTXLABQTGQB-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]benzoic acid
• IUPAC Traditional name: 2-[(2E)-3-(4-methoxyphenyl)prop-2-enamido]benzoic acid
• Synonyms: 2-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]amino}benzoic acid

Database IDs

• CAS Number: 22780-32-1
• MDL Number: MFCD03561592
• PubChem SID: 164289445
• PubChem CID: 2400427

CALCULATED PROPERTIES

• Acid pKa: 3.5528402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7794759
• LogD (pH = 7.4): 0.3613773
• Log P: 3.7202997
• Molar Refractivity: 85.0566 cm^3
• Polarizability: 31.320034 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.25

Product Information

• Purity: 95%