2-[(4-bromophenyl)formamido]ethyl 4-bromobenzoate

• ChemBase ID: 75809
• Molecular Formular: C16H13Br2NO3
• Molecular Mass: 427.08732
• Monoisotopic Mass: 424.92621728
• SMILES: O=C(c1ccc(cc1)Br)NCCOC(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)NCCOC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C16H13Br2NO3/c17-13-5-1-11(2-6-13)15(20)19-9-10-22-16(21)12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20)
• InChIKey: WBXUMECQTYYWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)formamido]ethyl 4-bromobenzoate
• IUPAC Traditional name: 2-[(4-bromophenyl)formamido]ethyl 4-bromobenzoate
• Synonyms: 2-(4-Bromobenzamido)ethyl 4-bromobenzoate; 2-[(4-Bromobenzoyl)amino]ethyl 4-bromobenzoate

Database IDs

• MDL Number: MFCD09878361
• PubChem SID: 162040727
• PubChem CID: 26370214

CALCULATED PROPERTIES

• Acid pKa: 14.761739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.390265
• LogD (pH = 7.4): 4.3902655
• Log P: 4.3902655
• Molar Refractivity: 91.393 cm^3
• Polarizability: 34.780243 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant