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

• ChemBase ID: 228302
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(c(N(C(=O)/C=C/c2ccc(cc2)OC)C)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C18H17NO4/c1-19(16-6-4-3-5-15(16)18(21)22)17(20)12-9-13-7-10-14(23-2)11-8-13/h3-12H,1-2H3,(H,21,22)/b12-9+
• InChIKey: GAFUVHKMKJLBPP-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-methoxyphenyl)-N-methylprop-2-enamido]benzoic acid
• IUPAC Traditional name: 2-[(2E)-3-(4-methoxyphenyl)-N-methylprop-2-enamido]benzoic acid
• Synonyms: 2-{[3-(4-Methoxy-phenyl)-acryloyl]-methyl-amino}-benzoic acid

Database IDs

• MDL Number: MFCD03947475
• PubChem SID: 164284212
• PubChem CID: 2348079

CALCULATED PROPERTIES

• Acid pKa: 3.5210173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9628932
• LogD (pH = 7.4): -0.4346399
• Log P: 2.934366
• Molar Refractivity: 88.1725 cm^3
• Polarizability: 33.158405 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.492

Product Information

• Purity: 95%