methyl 2-[(2Z)-2-hydroxy-4-oxo-4-phenylbut-2-enamido]benzoate

• ChemBase ID: 200724
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: C(=C(\C(=O)Nc1c(C(=O)OC)cccc1)/O)/C(=O)c1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)/C(=C/C(=O)c1ccccc1)/O
• InChI: InChI=1S/C18H15NO5/c1-24-18(23)13-9-5-6-10-14(13)19-17(22)16(21)11-15(20)12-7-3-2-4-8-12/h2-11,21H,1H3,(H,19,22)/b16-11-
• InChIKey: GVFCHSIMLUYYLG-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2Z)-2-hydroxy-4-oxo-4-phenylbut-2-enamido]benzoate
• IUPAC Traditional name: methyl 2-[(2Z)-2-hydroxy-4-oxo-4-phenylbut-2-enamido]benzoate

Database IDs

• PubChem SID: 164256634
• PubChem CID: 5417201

CALCULATED PROPERTIES

• Acid pKa: 6.502955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2413337
• LogD (pH = 7.4): 2.3345854
• Log P: 3.282446
• Molar Refractivity: 90.6941 cm^3
• Polarizability: 33.356644 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds