ethyl 4-[(3-cyanophenyl)amino]benzoate

• ChemBase ID: 800281
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1(C(=O)OCC)ccc(cc1)Nc1cc(ccc1)C#N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Nc1cccc(c1)C#N
• InChI: InChI=1S/C16H14N2O2/c1-2-20-16(19)13-6-8-14(9-7-13)18-15-5-3-4-12(10-15)11-17/h3-10,18H,2H2,1H3
• InChIKey: AUPAQTXTEGONJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3-cyanophenyl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[(3-cyanophenyl)amino]benzoate
• Synonyms: 4-(3-Cyano-phenylamino)-benzoic acid ethyl ester

Database IDs

• CAS Number: 458550-46-4

CALCULATED PROPERTIES

• Acid pKa: 18.105198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6295526
• LogD (pH = 7.4): 3.6295526
• Log P: 3.6295526
• Molar Refractivity: 77.0397 cm^3
• Polarizability: 29.147907 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%