2-(4-formyl-2-methoxyphenoxy)-N-phenylacetamide

• ChemBase ID: 12668
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1cccc(c1)NC(=O)COc1c(cc(cc1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C16H15NO4/c1-20-15-9-12(10-18)7-8-14(15)21-11-16(19)17-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)
• InChIKey: LTEGRVWVVFAPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01156958
• PubChem SID: 160975975
• PubChem CID: 699805

CALCULATED PROPERTIES

• Acid pKa: 12.576611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2826908
• LogD (pH = 7.4): 2.282688
• Log P: 2.2826908
• Molar Refractivity: 79.9303 cm^3
• Polarizability: 29.899082 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false