N-[4-(4-tert-butylphenoxy)phenyl]-2-chloroacetamide

• ChemBase ID: 56194
• Molecular Formular: C18H20ClNO2
• Molecular Mass: 317.8099
• Monoisotopic Mass: 317.11825657
• SMILES: N(c1ccc(Oc2ccc(cc2)C(C)(C)C)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H20ClNO2/c1-18(2,3)13-4-8-15(9-5-13)22-16-10-6-14(7-11-16)20-17(21)12-19/h4-11H,12H2,1-3H3,(H,20,21)
• InChIKey: ZUUFFGBKCGADPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-tert-butylphenoxy)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-(4-tert-butylphenoxy)phenyl]-2-chloroacetamide
• Synonyms: N-[4-(4-tert-Butylphenoxy)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00407323
• PubChem SID: 162060957
• PubChem CID: 4302363

CALCULATED PROPERTIES

• Acid pKa: 13.833661
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7936435
• LogD (pH = 7.4): 4.7936435
• Log P: 4.7936435
• Molar Refractivity: 90.5809 cm^3
• Polarizability: 34.63576 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false