N,N'-bis(3,4-dichlorophenyl)propanediamide

• ChemBase ID: 229186
• Molecular Formular: C15H10Cl4N2O2
• Molecular Mass: 392.0641
• Monoisotopic Mass: 389.94963829
• SMILES: C(=O)(CC(=O)Nc1cc(c(cc1)Cl)Cl)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)CC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H10Cl4N2O2/c16-10-3-1-8(5-12(10)18)20-14(22)7-15(23)21-9-2-4-11(17)13(19)6-9/h1-6H,7H2,(H,20,22)(H,21,23)
• InChIKey: USNJUUHHKPWGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(3,4-dichlorophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(3,4-dichlorophenyl)propanediamide
• Synonyms: N,N'-Bis-(3,4-dichloro-phenyl)-malonamide

Database IDs

• CAS Number: 1677-30-1
• MDL Number: MFCD00394415
• PubChem SID: 164285096
• PubChem CID: 2306189

CALCULATED PROPERTIES

• Acid pKa: 13.096598
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.9536653
• LogD (pH = 7.4): 4.9536643
• Log P: 4.9536653
• Molar Refractivity: 94.7616 cm^3
• Polarizability: 35.542385 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.373

Product Information

• Purity: 95%