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

• ChemBase ID: 232251
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: C(C(=O)Nc1cc2c(OCO2)cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H13NO4/c18-13(11-4-2-1-3-5-11)9-16(19)17-12-6-7-14-15(8-12)21-10-20-14/h1-8H,9-10H2,(H,17,19)
• InChIKey: JOLOGGVUCNRHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-oxo-3-phenylpropanamide
• Synonyms: N-Benzo[1,3]dioxol-5-yl-3-oxo-3-phenyl-propionamide

Database IDs

• MDL Number: MFCD00712047
• PubChem SID: 164288161
• PubChem CID: 1537212

CALCULATED PROPERTIES

• Acid pKa: 11.484803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4806566
• LogD (pH = 7.4): 2.4806213
• Log P: 2.480657
• Molar Refractivity: 76.8491 cm^3
• Polarizability: 29.172968 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%