2-(2-ethoxy-4-formylphenoxy)-N-(4-methylphenyl)acetamide

• ChemBase ID: 12670
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)(Nc1ccc(cc1)C)COc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H19NO4/c1-3-22-17-10-14(11-20)6-9-16(17)23-12-18(21)19-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,19,21)
• InChIKey: AILFXMFEGDSWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-4-formylphenoxy)-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-(2-ethoxy-4-formylphenoxy)-N-(4-methylphenyl)acetamide
• Synonyms: 2-(2-Ethoxy-4-formyl-phenoxy)-N-p-tolyl-acetamide

Database IDs

• MDL Number: MFCD01860805
• PubChem SID: 160975977
• PubChem CID: 774724

CALCULATED PROPERTIES

• Acid pKa: 12.664031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1529202
• LogD (pH = 7.4): 3.1529179
• Log P: 3.1529202
• Molar Refractivity: 89.7201 cm^3
• Polarizability: 33.499435 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false