N'-(2-chloroacetyl)-2-(2,4-di-tert-butylphenoxy)acetohydrazide

• ChemBase ID: 84606
• Molecular Formular: C18H27ClN2O3
• Molecular Mass: 354.87158
• Monoisotopic Mass: 354.17102041
• SMILES: N(C(=O)COc1ccc(cc1C(C)(C)C)C(C)(C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)COc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H27ClN2O3/c1-17(2,3)12-7-8-14(13(9-12)18(4,5)6)24-11-16(23)21-20-15(22)10-19/h7-9H,10-11H2,1-6H3,(H,20,22)(H,21,23)
• InChIKey: QYIKEDHBOGYTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2-(2,4-di-tert-butylphenoxy)acetohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2-(2,4-di-tert-butylphenoxy)acetohydrazide
• Synonyms: N'1-(2-chloroacetyl)-2-[2,4-di(tert-butyl)phenoxy]ethanohydrazide

Database IDs

• MDL Number: MFCD00203967
• PubChem SID: 162071722
• PubChem CID: 2782276

CALCULATED PROPERTIES

• Acid pKa: 8.082458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5236173
• LogD (pH = 7.4): 3.4528046
• Log P: 3.5246222
• Molar Refractivity: 95.3789 cm^3
• Polarizability: 37.20579 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true