(2E)-4-{[4-(4-tert-butylbenzamido)phenyl]formohydrazido}-4-oxobut-2-enoic acid

• ChemBase ID: 23661
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: C(=O)(Nc1ccc(C(=O)NNC(=O)/C=C/C(=O)O)cc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(NNC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C)/C=C/C(=O)O
• InChI: InChI=1S/C22H23N3O5/c1-22(2,3)16-8-4-14(5-9-16)20(29)23-17-10-6-15(7-11-17)21(30)25-24-18(26)12-13-19(27)28/h4-13H,1-3H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)/b13-12+
• InChIKey: YXBHMEMVPXRPTM-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-{[4-(4-tert-butylbenzamido)phenyl]formohydrazido}-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-{[4-(4-tert-butylbenzamido)phenyl]formohydrazido}-4-oxobut-2-enoic acid
• Synonyms: (E)-4-[2-(4-{[4-(tert-Butyl)benzoyl]amino}benzoyl) hydrazino]-4-oxo-2-butenoic acid

Database IDs

• MDL Number: MFCD03198635
• PubChem SID: 160986968
• PubChem CID: 5808616

CALCULATED PROPERTIES

• Acid pKa: 3.155135
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.73445135
• LogD (pH = 7.4): -0.4017654
• Log P: 3.0538092
• Molar Refractivity: 114.165 cm^3
• Polarizability: 41.93713 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false