2-chloro-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide

• ChemBase ID: 251663
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: c12c(cc(c(c2)CNC(=O)CCl)OCC)CC(O1)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1CNC(=O)CCl)C
• InChI: InChI=1S/C14H18ClNO3/c1-3-18-12-5-10-4-9(2)19-13(10)6-11(12)8-16-14(17)7-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: YTYMCNNUFXKNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD07692333
• PubChem SID: 164307573
• PubChem CID: 16226944

CALCULATED PROPERTIES

• Acid pKa: 12.821353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9531336
• LogD (pH = 7.4): 1.9531322
• Log P: 1.9531336
• Molar Refractivity: 74.1318 cm^3
• Polarizability: 28.669765 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 348 - 350°C
• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%