N,N'-bis(4-phenoxyphenyl)propanediamide

• ChemBase ID: 229196
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: C(=O)(CC(=O)Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CC(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H22N2O4/c30-26(28-20-11-15-24(16-12-20)32-22-7-3-1-4-8-22)19-27(31)29-21-13-17-25(18-14-21)33-23-9-5-2-6-10-23/h1-18H,19H2,(H,28,30)(H,29,31)
• InChIKey: KHHPHLOXCANWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(4-phenoxyphenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(4-phenoxyphenyl)propanediamide
• Synonyms: N,N'-Bis-(4-phenoxy-phenyl)-malonamide

Database IDs

• MDL Number: MFCD03966854
• PubChem SID: 164285106
• PubChem CID: 2392247

CALCULATED PROPERTIES

• Acid pKa: 13.474197
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.5380607
• LogD (pH = 7.4): 5.5380607
• Log P: 5.5380607
• Molar Refractivity: 128.024 cm^3
• Polarizability: 48.49734 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.261

Product Information

• Purity: 95%