2-chloro-N-{4-[4-(2-methylbutan-2-yl)phenoxy]phenyl}acetamide

• ChemBase ID: 229306
• Molecular Formular: C19H22ClNO2
• Molecular Mass: 331.83648
• Monoisotopic Mass: 331.13390663
• SMILES: C(=O)(Nc1ccc(Oc2ccc(C(CC)(C)C)cc2)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(CC)(C)C
• InChI: InChI=1S/C19H22ClNO2/c1-4-19(2,3)14-5-9-16(10-6-14)23-17-11-7-15(8-12-17)21-18(22)13-20/h5-12H,4,13H2,1-3H3,(H,21,22)
• InChIKey: WNSGRYBMASEHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[4-(2-methylbutan-2-yl)phenoxy]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[4-(2-methylbutan-2-yl)phenoxy]phenyl}acetamide
• Synonyms: 2-Chloro-N-{4-[4-(1,1-dimethyl-propyl)-phenoxy]-phenyl}-acetamide

Database IDs

• MDL Number: MFCD03147300
• PubChem SID: 164285216
• PubChem CID: 2396538

CALCULATED PROPERTIES

• Acid pKa: 13.833655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.238212
• LogD (pH = 7.4): 5.238212
• Log P: 5.238212
• Molar Refractivity: 95.1819 cm^3
• Polarizability: 36.4773 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.227

Product Information

• Purity: 95%