N-benzyl-4-chloro-3-nitro-N-phenylbenzamide

• ChemBase ID: 300446
• Molecular Formular: C20H15ClN2O3
• Molecular Mass: 366.7977
• Monoisotopic Mass: 366.07712003
• SMILES: c1ccc(cc1)CN(c1ccccc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(N(c1ccccc1)Cc1ccccc1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C20H15ClN2O3/c21-18-12-11-16(13-19(18)23(25)26)20(24)22(17-9-5-2-6-10-17)14-15-7-3-1-4-8-15/h1-13H,14H2
• InChIKey: FBOUJYNJCTVPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-chloro-3-nitro-N-phenylbenzamide
• IUPAC Traditional name: N-benzyl-4-chloro-3-nitro-N-phenylbenzamide
• Synonyms: N-Benzyl-4-chloro-3-nitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD22683044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1976986
• LogD (pH = 7.4): 5.1976986
• Log P: 5.1976986
• Molar Refractivity: 101.4495 cm^3
• Polarizability: 38.133392 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%