N-ethyl-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 234010
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c(OCC(=O)NCC)ccc(c1)C=O)OC
• Canonical SMILES: CCNC(=O)COc1ccc(cc1OC)C=O
• InChI: InChI=1S/C12H15NO4/c1-3-13-12(15)8-17-10-5-4-9(7-14)6-11(10)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)
• InChIKey: DEKHHYUNIVIVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-ethyl-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-ethyl-2-(4-formyl-2-methoxyphenoxy)acetamide

Database IDs

• MDL Number: MFCD05261653
• PubChem SID: 164289920
• PubChem CID: 2430743

CALCULATED PROPERTIES

• Acid pKa: 14.575832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62193036
• LogD (pH = 7.4): 0.6219303
• Log P: 0.62193036
• Molar Refractivity: 63.1205 cm^3
• Polarizability: 24.029293 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%