methyl 2-[(2-benzoyl-4-bromophenyl)amino]acetate

• ChemBase ID: 120590
• Molecular Formular: C16H14BrNO3
• Molecular Mass: 348.19126
• Monoisotopic Mass: 347.01570531
• SMILES: c1(C(=O)c2ccccc2)c(NCC(=O)OC)ccc(c1)Br
• Canonical SMILES: COC(=O)CNc1ccc(cc1C(=O)c1ccccc1)Br
• InChI: InChI=1S/C16H14BrNO3/c1-21-15(19)10-18-14-8-7-12(17)9-13(14)16(20)11-5-3-2-4-6-11/h2-9,18H,10H2,1H3
• InChIKey: KFAFNRDRYLPBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-benzoyl-4-bromophenyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(2-benzoyl-4-bromophenyl)amino]acetate
• Synonyms: methyl 2-((2-benzoyl-4-bromophenyl)amino)acetate

Database IDs

• PubChem SID: 162214943
• PubChem CID: 937498

CALCULATED PROPERTIES

• Acid pKa: 13.302597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9480069
• LogD (pH = 7.4): 3.9480064
• Log P: 3.9480069
• Molar Refractivity: 85.3038 cm^3
• Polarizability: 32.178043 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true