2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide

• ChemBase ID: 72435
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14ClNO3/c17-15(11-4-2-1-3-5-11)16(19)18-12-6-7-13-14(10-12)21-9-8-20-13/h1-7,10,15H,8-9H2,(H,18,19)
• InChIKey: PUTJOVGBUWSVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
• Synonyms: 2-Chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide

Database IDs

• PubChem SID: 162104295
• PubChem CID: 43212463

CALCULATED PROPERTIES

• Acid pKa: 13.231559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.197862
• LogD (pH = 7.4): 3.1978614
• Log P: 3.197862
• Molar Refractivity: 80.9895 cm^3
• Polarizability: 30.94574 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT