2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethan-1-one

• ChemBase ID: 12234
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: C(=O)(Cc1oc2c(n1)cccc2)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H19NO2/c1-19(2,3)14-10-8-13(9-11-14)16(21)12-18-20-15-6-4-5-7-17(15)22-18/h4-11H,12H2,1-3H3
• InChIKey: ZEGSTFWPJWLKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethanone
• Synonyms: 2-(1,3-Benzoxazol-2-yl)-1-(4-tert-butylphenyl)-ethanone; 2-(1,3-Benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethan-1-one

Database IDs

• CAS Number: 849021-33-6
• MDL Number: MFCD04037909
• PubChem SID: 160975541
• PubChem CID: 2761014

CALCULATED PROPERTIES

• Acid pKa: 9.9242325
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6344376
• LogD (pH = 7.4): 4.6331577
• Log P: 4.634454
• Molar Refractivity: 85.9909 cm^3
• Polarizability: 34.474506 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false