1,3-dimethyl 5-[3-(4-nitrophenyl)-3-oxopropanamido]benzene-1,3-dicarboxylate

• ChemBase ID: 58788
• Molecular Formular: C19H16N2O8
• Molecular Mass: 400.33894
• Monoisotopic Mass: 400.09066548
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(NC(=O)CC(=O)c2ccc(cc2)[N+](=O)[O-])cc(c1)C(=O)OC
• InChI: InChI=1S/C19H16N2O8/c1-28-18(24)12-7-13(19(25)29-2)9-14(8-12)20-17(23)10-16(22)11-3-5-15(6-4-11)21(26)27/h3-9H,10H2,1-2H3,(H,20,23)
• InChIKey: YHEJTPZMBSLNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-[3-(4-nitrophenyl)-3-oxopropanamido]benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-[3-(4-nitrophenyl)-3-oxopropanamido]benzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-{[3-(4-nitrophenyl)-3-oxopropanoyl]-amino}isophthalate

Database IDs

• MDL Number: MFCD00047745
• PubChem SID: 162063551
• PubChem CID: 40428491

CALCULATED PROPERTIES

• Acid pKa: 10.421623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8043566
• LogD (pH = 7.4): 2.8039489
• Log P: 2.8043618
• Molar Refractivity: 102.4575 cm^3
• Polarizability: 37.569077 Å^3
• Polar Surface Area: 144.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false