4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

• ChemBase ID: 797669
• Molecular Formular: C26H35ClN2O4
• Molecular Mass: 475.0201
• Monoisotopic Mass: 474.22853529
• SMILES: C(=O)(CCCOc1c(cc(cc1)C(C)(C)CC)C(C)(C)CC)Nc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl)C(CC)(C)C)(C)C
• InChI: InChI=1S/C26H35ClN2O4/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)33-15-9-10-24(30)28-19-12-13-21(27)22(17-19)29(31)32/h11-14,16-17H,7-10,15H2,1-6H3,(H,28,30)
• InChIKey: ZUAUHOGKVXHHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
• IUPAC Traditional name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
• Synonyms: N-(4-Chloro-3-nitrophenyl)-4-(2,4-di-tert-pentylphenoxy)butanaMide

Database IDs

• CAS Number: 63134-29-2

CALCULATED PROPERTIES

• Acid pKa: 13.366554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.7768126
• LogD (pH = 7.4): 7.776812
• Log P: 7.7768126
• Molar Refractivity: 133.9966 cm^3
• Polarizability: 51.178417 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%