2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase ID: 243639
• Molecular Formular: C19H18ClNO3
• Molecular Mass: 343.80412
• Monoisotopic Mass: 343.09752112
• SMILES: c1(N(C(=O)CCl)C/C=C/c2ccccc2)cc2c(OCCO2)cc1
• Canonical SMILES: ClCC(=O)N(c1ccc2c(c1)OCCO2)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H18ClNO3/c20-14-19(22)21(10-4-7-15-5-2-1-3-6-15)16-8-9-17-18(13-16)24-12-11-23-17/h1-9,13H,10-12,14H2/b7-4+
• InChIKey: WCNGHJWXHCWDNG-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• Synonyms: 2-chloro-N-2,3-dihydro-1,4-benzodioxin-6-yl-N-[(2E)-3-phenylprop-2-enyl]acetamide

Database IDs

• MDL Number: MFCD06655249
• PubChem SID: 164299549
• PubChem CID: 6235453

CALCULATED PROPERTIES

• Acid pKa: 16.761587
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4598873
• LogD (pH = 7.4): 3.4598873
• Log P: 3.4598873
• Molar Refractivity: 94.6787 cm^3
• Polarizability: 36.28634 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 4.012

Product Information

• Purity: 95%