methyl 4-acetamido-2-[(4-nitrophenyl)methoxy]benzoate

• ChemBase ID: 43285
• Molecular Formular: C17H16N2O6
• Molecular Mass: 344.31874
• Monoisotopic Mass: 344.10083624
• SMILES: c1(ccc(cc1OCc1ccc(cc1)[N+](=O)[O-])NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OCc1ccc(cc1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C17H16N2O6/c1-11(20)18-13-5-8-15(17(21)24-2)16(9-13)25-10-12-3-6-14(7-4-12)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
• InChIKey: CVUKWVVZWXRENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetamido-2-[(4-nitrophenyl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-acetamido-2-[(4-nitrophenyl)methoxy]benzoate
• Synonyms: methyl 4-(acetylamino)-2-[(4-nitrobenzyl)oxy]benzenecarboxylate; Methyl 4-(acetylamino)-2-[(4-nitrobenzyl)oxy]-benzenecarboxylate

Database IDs

• MDL Number: MFCD10758072
• PubChem SID: 162048048
• PubChem CID: 25918677

CALCULATED PROPERTIES

• Acid pKa: 13.310116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.721219
• LogD (pH = 7.4): 2.7212186
• Log P: 2.7212193
• Molar Refractivity: 91.3468 cm^3
• Polarizability: 33.675865 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 171 °C; 170-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%