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

• ChemBase ID: 252374
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: c12c(cc(c(c2)NC(=O)CCl)OCC)CC(O1)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1NC(=O)CCl)C
• InChI: InChI=1S/C13H16ClNO3/c1-3-17-12-5-9-4-8(2)18-11(9)6-10(12)15-13(16)7-14/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: FPSYPUWVVIFGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09383887
• PubChem SID: 164308284
• PubChem CID: 16227190

CALCULATED PROPERTIES

• Acid pKa: 11.885908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2462287
• LogD (pH = 7.4): 2.2462156
• Log P: 2.246229
• Molar Refractivity: 71.0776 cm^3
• Polarizability: 26.83156 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%