2-[3-tert-butyl-4-hydroxy-5-(5-methoxy-2H-1,2,3-benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate

• ChemBase ID: 65579
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: c1(cc(cc(c1O)C(C)(C)C)OCCOC(=O)C(=C)C)n1nc2cc(ccc2n1)OC
• Canonical SMILES: COc1ccc2c(c1)nn(n2)c1cc(OCCOC(=O)C(=C)C)cc(c1O)C(C)(C)C
• InChI: InChI=1S/C23H27N3O5/c1-14(2)22(28)31-10-9-30-16-11-17(23(3,4)5)21(27)20(13-16)26-24-18-8-7-15(29-6)12-19(18)25-26/h7-8,11-13,27H,1,9-10H2,2-6H3
• InChIKey: KRSIODKTBYBKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-tert-butyl-4-hydroxy-5-(5-methoxy-2H-1,2,3-benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-[3-tert-butyl-4-hydroxy-5-(5-methoxy-1,2,3-benzotriazol-2-yl)phenoxy]ethyl 2-methylprop-2-enoate
• Synonyms: 2-(3-(tert-Butyl)-4-hydroxy-5-(5-methoxy-2H-benzo-[d][1,2,3]triazol-2-yl)phenoxy)ethyl methacrylate; 2-(3-(tert-butyl)-4-hydroxy-5-(5-methoxy-2H-benzo[d][1,2,3]triazol-2-yl)phenoxy)ethyl methacrylate

Database IDs

• MDL Number: MFCD20487115
• PubChem SID: 162031318
• PubChem CID: 19995698

CALCULATED PROPERTIES

• Acid pKa: 9.891968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.257082
• LogD (pH = 7.4): 5.255707
• Log P: 5.2571
• Molar Refractivity: 127.3956 cm^3
• Polarizability: 46.68994 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false