methyl 4-[4-(4-methoxybenzamido)-3-nitrophenyl]-3-methyl-4-oxobutanoate

• ChemBase ID: 90408
• Molecular Formular: C20H20N2O7
• Molecular Mass: 400.382
• Monoisotopic Mass: 400.12705099
• SMILES: O(c1ccc(cc1)C(=O)Nc1ccc(cc1[N+](=O)[O-])C(=O)C(C)CC(=O)OC)C
• Canonical SMILES: COC(=O)CC(C(=O)c1ccc(c(c1)[N+](=O)[O-])NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H20N2O7/c1-12(10-18(23)29-3)19(24)14-6-9-16(17(11-14)22(26)27)21-20(25)13-4-7-15(28-2)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,21,25)
• InChIKey: BVRUHPOPLACNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(4-methoxybenzamido)-3-nitrophenyl]-3-methyl-4-oxobutanoate
• IUPAC Traditional name: methyl 4-[4-(4-methoxybenzamido)-3-nitrophenyl]-3-methyl-4-oxobutanoate
• Synonyms: Methyl 4-{4-[(4-methoxybenzoyl)amino]-3-nitrophenyl}-3-methyl-4-oxobutanoate

Database IDs

• CAS Number: 74149-72-7
• PubChem SID: 162077218
• PubChem CID: 13850879

CALCULATED PROPERTIES

• Acid pKa: 8.129375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9178665
• LogD (pH = 7.4): 2.8485913
• Log P: 2.9188342
• Molar Refractivity: 106.0191 cm^3
• Polarizability: 39.277016 Å^3
• Polar Surface Area: 127.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant