N-(2,6-dichlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 229024
• Molecular Formular: C16H13Cl2NO4
• Molecular Mass: 354.18472
• Monoisotopic Mass: 353.02216326
• SMILES: c1(NC(=O)COc2c(cc(C=O)cc2)OC)c(Cl)cccc1Cl
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2NO4/c1-22-14-7-10(8-20)5-6-13(14)23-9-15(21)19-16-11(17)3-2-4-12(16)18/h2-8H,9H2,1H3,(H,19,21)
• InChIKey: YLMOHQOJZSROIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(2,6-dichlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-(2,6-Dichloro-phenyl)-2-(4-formyl-2-methoxy-phenoxy)-acetamide

Database IDs

• MDL Number: MFCD03478353
• PubChem SID: 164284934
• PubChem CID: 3858689

CALCULATED PROPERTIES

• Acid pKa: 11.047871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.490779
• LogD (pH = 7.4): 3.4906874
• Log P: 3.49078
• Molar Refractivity: 89.5399 cm^3
• Polarizability: 33.750435 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%