(2E)-3-[4-(dimethylamino)phenyl]-2-(phenylformamido)prop-2-enoic acid

• ChemBase ID: 53585
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: C(=C\c1ccc(N(C)C)cc1)(/NC(=O)c1ccccc1)\C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)/C=C(\C(=O)O)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C18H18N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,21)(H,22,23)/b16-12+
• InChIKey: LHCIVCRKLRBKES-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(dimethylamino)phenyl]-2-(phenylformamido)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(dimethylamino)phenyl]-2-(phenylformamido)prop-2-enoic acid
• Synonyms: 2-(Benzoylamino)-3-[4-(dimethylamino)phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD00399831
• PubChem SID: 162058348
• PubChem CID: 833267

CALCULATED PROPERTIES

• Acid pKa: 3.2522283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6787494
• LogD (pH = 7.4): -0.62419295
• Log P: 1.391616
• Molar Refractivity: 91.2277 cm^3
• Polarizability: 33.43891 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false