N-(2H-1,3-benzodioxol-5-yl)-2-chloro-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 244153
• Molecular Formular: C19H18ClNO4
• Molecular Mass: 359.80352
• Monoisotopic Mass: 359.09243574
• SMILES: N(c1cc2c(OCO2)cc1)(Cc1c(OCC=C)cccc1)C(=O)CCl
• Canonical SMILES: C=CCOc1ccccc1CN(c1ccc2c(c1)OCO2)C(=O)CCl
• InChI: InChI=1S/C19H18ClNO4/c1-2-9-23-16-6-4-3-5-14(16)12-21(19(22)11-20)15-7-8-17-18(10-15)25-13-24-17/h2-8,10H,1,9,11-13H2
• InChIKey: QQPZDSQLEDTJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-chloro-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-chloro-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• Synonyms: N-[2-(allyloxy)benzyl]-N-1,3-benzodioxol-5-yl-2-chloroacetamide

Database IDs

• MDL Number: MFCD06379302
• PubChem SID: 164300063
• PubChem CID: 2449454

CALCULATED PROPERTIES

• Acid pKa: 16.756445
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.533651
• LogD (pH = 7.4): 3.533651
• Log P: 3.533651
• Molar Refractivity: 94.7955 cm^3
• Polarizability: 36.902386 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.78

Product Information

• Purity: 95%