4-{[4-(4-tert-butylphenoxy)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 71534
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)(CCCC(=O)O)Nc1ccc(cc1)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)CCCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)15-7-11-17(12-8-15)26-18-13-9-16(10-14-18)22-19(23)5-4-6-20(24)25/h7-14H,4-6H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: PNIFIMASWFTOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-tert-butylphenoxy)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[4-(4-tert-butylphenoxy)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-{[4-(4-tert-Butylphenoxy)phenyl]-amino}-5-oxopentanoic acid

Database IDs

• PubChem SID: 162103906
• PubChem CID: 1217542

CALCULATED PROPERTIES

• Acid pKa: 4.021729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0370998
• LogD (pH = 7.4): 1.3792568
• Log P: 4.525731
• Molar Refractivity: 101.322 cm^3
• Polarizability: 38.854805 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT