ethyl 4-[(phenoxycarbonyl)amino]benzoate

• ChemBase ID: 253999
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(Nc1ccc(C(=O)OCC)cc1)Oc1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C16H15NO4/c1-2-20-15(18)12-8-10-13(11-9-12)17-16(19)21-14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,17,19)
• InChIKey: RYFPQKFJVJZLOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(phenoxycarbonyl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[(phenoxycarbonyl)amino]benzoate
• Synonyms: ethyl 4-[(phenoxycarbonyl)amino]benzoate

Database IDs

• MDL Number: MFCD00585399
• PubChem SID: 164309909
• PubChem CID: 745537

CALCULATED PROPERTIES

• Acid pKa: 12.489158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8484907
• LogD (pH = 7.4): 3.8484874
• Log P: 3.8484907
• Molar Refractivity: 79.0961 cm^3
• Polarizability: 29.896889 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.15

Product Information

• Purity: 95%