2-(2-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide

• ChemBase ID: 233291
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(N(C)C)COc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)N(C)C
• InChI: InChI=1S/C13H17NO4/c1-4-17-12-7-10(8-15)5-6-11(12)18-9-13(16)14(2)3/h5-8H,4,9H2,1-3H3
• InChIKey: MHCVGEXOSHQRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04638766
• PubChem SID: 164289201
• PubChem CID: 2414111

CALCULATED PROPERTIES

• Acid pKa: 16.64456
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8456064
• LogD (pH = 7.4): 0.8456064
• Log P: 0.8456064
• Molar Refractivity: 68.0172 cm^3
• Polarizability: 25.861755 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%