N-(2H-1,3-benzodioxol-5-yl)-2-chloro-3-oxo-3-phenylpropanamide

• ChemBase ID: 249938
• Molecular Formular: C16H12ClNO4
• Molecular Mass: 317.72378
• Monoisotopic Mass: 317.04548555
• SMILES: C(C(=O)Nc1cc2c(OCO2)cc1)(C(=O)c1ccccc1)Cl
• Canonical SMILES: O=C(C(C(=O)c1ccccc1)Cl)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12ClNO4/c17-14(15(19)10-4-2-1-3-5-10)16(20)18-11-6-7-12-13(8-11)22-9-21-12/h1-8,14H,9H2,(H,18,20)
• InChIKey: PNXFDLBGIKMQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-chloro-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-chloro-3-oxo-3-phenylpropanamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-chloro-3-oxo-3-phenylpropanamide

Database IDs

• MDL Number: MFCD07329917
• PubChem SID: 164305848
• PubChem CID: 4962797

CALCULATED PROPERTIES

• Acid pKa: 9.954054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1200752
• LogD (pH = 7.4): 3.1188807
• Log P: 3.1200905
• Molar Refractivity: 81.2383 cm^3
• Polarizability: 31.039244 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%