1,4-dimethyl 2-(phenylamino)but-2-enedioate

• ChemBase ID: 86203
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N(c1ccccc1)/C(=C/C(=O)OC)/C(=O)OC
• Canonical SMILES: COC(=O)/C(=C\C(=O)OC)/Nc1ccccc1
• InChI: InChI=1S/C12H13NO4/c1-16-11(14)8-10(12(15)17-2)13-9-6-4-3-5-7-9/h3-8,13H,1-2H3
• InChIKey: LCHIHUQAZKSJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-(phenylamino)but-2-enedioate
• IUPAC Traditional name: 1,4-dimethyl 2-(phenylamino)but-2-enedioate
• Synonyms: dimethyl 2-anilinobut-2-enedioate

Database IDs

• MDL Number: MFCD00278552
• PubChem SID: 162073319
• PubChem CID: 5712530

CALCULATED PROPERTIES

• Acid pKa: 10.850762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6331828
• LogD (pH = 7.4): 1.6330385
• Log P: 1.6331847
• Molar Refractivity: 64.1031 cm^3
• Polarizability: 23.832872 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true