2-bromo-N-[2-(2,4-dichlorophenoxy)phenyl]propanamide

• ChemBase ID: 78903
• Molecular Formular: C15H12BrCl2NO2
• Molecular Mass: 389.07128
• Monoisotopic Mass: 386.94284599
• SMILES: N(c1ccccc1Oc1ccc(cc1Cl)Cl)C(=O)C(Br)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)C(Br)C
• InChI: InChI=1S/C15H12BrCl2NO2/c1-9(16)15(20)19-12-4-2-3-5-14(12)21-13-7-6-10(17)8-11(13)18/h2-9H,1H3,(H,19,20)
• InChIKey: WTLJGEUDWLUOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(2,4-dichlorophenoxy)phenyl]propanamide
• IUPAC Traditional name: 2-bromo-N-[2-(2,4-dichlorophenoxy)phenyl]propanamide
• Synonyms: N1-[2-(2,4-dichlorophenoxy)phenyl]-2-bromopropanamide

Database IDs

• MDL Number: MFCD00116778
• PubChem SID: 162043666
• PubChem CID: 2774417

CALCULATED PROPERTIES

• Acid pKa: 11.924251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.210936
• LogD (pH = 7.4): 5.2109237
• Log P: 5.210936
• Molar Refractivity: 89.002 cm^3
• Polarizability: 33.930687 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false