2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide

• ChemBase ID: 234575
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(c(OCC(=O)NCC)ccc(c1)C=O)OCC
• Canonical SMILES: CCNC(=O)COc1ccc(cc1OCC)C=O
• InChI: InChI=1S/C13H17NO4/c1-3-14-13(16)9-18-11-6-5-10(8-15)7-12(11)17-4-2/h5-8H,3-4,9H2,1-2H3,(H,14,16)
• InChIKey: AIXZVWKVCPEYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
• IUPAC Traditional name: 2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
• Synonyms: 2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide

Database IDs

• MDL Number: MFCD05273649
• PubChem SID: 164290485
• PubChem CID: 2110936

CALCULATED PROPERTIES

• Acid pKa: 14.672135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9787383
• LogD (pH = 7.4): 0.9787383
• Log P: 0.9787383
• Molar Refractivity: 67.8691 cm^3
• Polarizability: 25.861755 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%