N,N'-bis(3-chloro-4-methoxyphenyl)propanediamide

• ChemBase ID: 229189
• Molecular Formular: C17H16Cl2N2O4
• Molecular Mass: 383.22594
• Monoisotopic Mass: 382.04871236
• SMILES: C(=O)(CC(=O)Nc1cc(c(cc1)OC)Cl)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C17H16Cl2N2O4/c1-24-14-5-3-10(7-12(14)18)20-16(22)9-17(23)21-11-4-6-15(25-2)13(19)8-11/h3-8H,9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: QPSPPCRLTQQGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(3-chloro-4-methoxyphenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(3-chloro-4-methoxyphenyl)propanediamide
• Synonyms: N,N'-Bis-(3-chloro-4-methoxy-phenyl)-malonamide

Database IDs

• MDL Number: MFCD03965303
• PubChem SID: 164285099
• PubChem CID: 2386146

CALCULATED PROPERTIES

• Acid pKa: 13.18364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4302332
• LogD (pH = 7.4): 3.430233
• Log P: 3.4302332
• Molar Refractivity: 98.0784 cm^3
• Polarizability: 36.754566 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%