N-(2,4-dimethylphenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide

• ChemBase ID: 11126
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1c(cc(c(c1)NC(=O)COc1c(cc(cc1)C=O)OCC)C)C
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H21NO4/c1-4-23-18-10-15(11-21)6-8-17(18)24-12-19(22)20-16-7-5-13(2)9-14(16)3/h5-11H,4,12H2,1-3H3,(H,20,22)
• InChIKey: XPUYRAAYKGETKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
• Synonyms: N-(2,4-Dimethyl-phenyl)-2-(2-ethoxy-4-formyl-phenoxy)-acetamide

Database IDs

• CAS Number: 247592-86-5
• MDL Number: MFCD01860818
• PubChem SID: 160974433
• PubChem CID: 774734

CALCULATED PROPERTIES

• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.695607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6663415
• LogD (pH = 7.4): 3.6663394
• Log P: 3.6663415
• Molar Refractivity: 94.7613 cm^3
• Polarizability: 35.262966 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false