N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 229037
• Molecular Formular: C16H14BrNO4
• Molecular Mass: 364.19066
• Monoisotopic Mass: 363.01061993
• SMILES: C(=O)(Nc1ccc(Br)cc1)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C16H14BrNO4/c1-21-15-8-11(9-19)2-7-14(15)22-10-16(20)18-13-5-3-12(17)4-6-13/h2-9H,10H2,1H3,(H,18,20)
• InChIKey: RLVKMMUCVSOHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-(4-Bromo-phenyl)-2-(4-formyl-2-methoxy-phenoxy)-acetamide

Database IDs

• MDL Number: MFCD01326199
• PubChem SID: 164284947
• PubChem CID: 1110150

CALCULATED PROPERTIES

• Acid pKa: 12.557085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0514433
• LogD (pH = 7.4): 3.0514405
• Log P: 3.0514436
• Molar Refractivity: 87.5531 cm^3
• Polarizability: 32.732513 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%