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

• ChemBase ID: 14106
• Molecular Formular: C16H14ClNO4
• Molecular Mass: 319.73966
• Monoisotopic Mass: 319.06113561
• SMILES: c1(c(cc(cc1)C=O)OC)OCC(=O)Nc1c(cccc1)Cl
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C16H14ClNO4/c1-21-15-8-11(9-19)6-7-14(15)22-10-16(20)18-13-5-3-2-4-12(13)17/h2-9H,10H2,1H3,(H,18,20)
• InChIKey: WTBHJCDKUVFQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: 2-(4-Formyl-2-methoxyphenoxy)acetic acid N-(2-chlorophenyl)amide; N-(2-Chloro-phenyl)-2-(4-formyl-2-methoxy-phenoxy)-acetamide

Database IDs

• MDL Number: MFCD01860837
• PubChem SID: 160977413
• PubChem CID: 774728

CALCULATED PROPERTIES

• Acid pKa: 11.780179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8867352
• LogD (pH = 7.4): 2.8867183
• Log P: 2.8867354
• Molar Refractivity: 84.7351 cm^3
• Polarizability: 31.81185 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%