2-(4-formyl-2-methoxyphenoxy)-N-(3-methylphenyl)acetamide

• ChemBase ID: 11122
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1cc(cc(c1)NC(=O)COc1c(cc(cc1)C=O)OC)C
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C17H17NO4/c1-12-4-3-5-14(8-12)18-17(20)11-22-15-7-6-13(10-19)9-16(15)21-2/h3-10H,11H2,1-2H3,(H,18,20)
• InChIKey: URDIRHOQKDATFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxyphenoxy)-N-(3-methylphenyl)acetamide
• IUPAC Traditional name: 2-(4-formyl-2-methoxyphenoxy)-N-(3-methylphenyl)acetamide
• Synonyms: 2-(4-Formyl-2-methoxy-phenoxy)-N-m-tolyl-acetamide

Database IDs

• CAS Number: 31539-30-7
• MDL Number: MFCD01860806
• PubChem SID: 160974429
• PubChem CID: 776415

CALCULATED PROPERTIES

• Acid pKa: 12.580725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7961123
• LogD (pH = 7.4): 2.7961094
• Log P: 2.7961123
• Molar Refractivity: 84.9715 cm^3
• Polarizability: 31.661173 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