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

• ChemBase ID: 12673
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: c1ccc(c(c1)NC(=O)COc1c(cc(cc1)C=O)OC)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C17H17NO5/c1-21-14-6-4-3-5-13(14)18-17(20)11-23-15-8-7-12(10-19)9-16(15)22-2/h3-10H,11H2,1-2H3,(H,18,20)
• InChIKey: BRLSKFDZAFKPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-(4-formyl-2-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide
• Synonyms: 2-(4-Formyl-2-methoxy-phenoxy)-N-(2-methoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD01860815
• PubChem SID: 160975980
• PubChem CID: 2793422

CALCULATED PROPERTIES

• Acid pKa: 11.619249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1250193
• LogD (pH = 7.4): 2.1249945
• Log P: 2.1250196
• Molar Refractivity: 86.3935 cm^3
• Polarizability: 32.43417 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false