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

• ChemBase ID: 65580
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(cc(cc(c1O)C(C)(C)C)OCCCOC(=O)C(=C)C)n1nc2cc(ccc2n1)OC
• Canonical SMILES: COc1ccc2c(c1)nn(n2)c1cc(OCCCOC(=O)C(=C)C)cc(c1O)C(C)(C)C
• InChI: InChI=1S/C24H29N3O5/c1-15(2)23(29)32-11-7-10-31-17-12-18(24(3,4)5)22(28)21(14-17)27-25-19-9-8-16(30-6)13-20(19)26-27/h8-9,12-14,28H,1,7,10-11H2,2-6H3
• InChIKey: VDEYGKYGGKVVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487116
• PubChem SID: 162031319
• PubChem CID: 14029083

CALCULATED PROPERTIES

• Acid pKa: 9.899552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.3091826
• LogD (pH = 7.4): 5.307831
• Log P: 5.3092
• Molar Refractivity: 132.261 cm^3
• Polarizability: 48.531864 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false