4-(2-chloropropanamido)-N-(2-methoxyphenyl)benzamide

• ChemBase ID: 234432
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: C(=O)(Nc1c(OC)cccc1)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: COc1ccccc1NC(=O)c1ccc(cc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C17H17ClN2O3/c1-11(18)16(21)19-13-9-7-12(8-10-13)17(22)20-14-5-3-4-6-15(14)23-2/h3-11H,1-2H3,(H,19,21)(H,20,22)
• InChIKey: HZMBAZOVOPNGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropropanamido)-N-(2-methoxyphenyl)benzamide
• IUPAC Traditional name: 4-(2-chloropropanamido)-N-(2-methoxyphenyl)benzamide
• Synonyms: 4-[(2-chloropropanoyl)amino]-N-(2-methoxyphenyl)benzamide

Database IDs

• MDL Number: MFCD06357861
• PubChem SID: 164290342
• PubChem CID: 3855719

CALCULATED PROPERTIES

• Acid pKa: 11.304415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2512772
• LogD (pH = 7.4): 3.2512264
• Log P: 3.2512777
• Molar Refractivity: 92.1648 cm^3
• Polarizability: 34.01859 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%