tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane

C114H160B2BrF12N15O17Si4 — CID 158048902

About tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane

tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane (PubChem CID 158048902) has the molecular formula C114H160B2BrF12N15O17Si4 and a molecular weight of 2454.47 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane
• PubChem CID: 158048902
• Molecular Formula: C114H160B2BrF12N15O17Si4
• Molecular Weight: 2454.47 g/mol
• Exact Mass: 2452.04
• IUPAC Name: tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane
• SMILES: CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(Br)cn1.CC1(C)OB(c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cc2)OC1(C)C
• InChI: InChI=1S/2C29H39F3N4O4Si.2C21H31BF3N3O3Si.C14H20BrNO3/c1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)35-36(24)19-38-15-16-41(6,7)8;1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8;1-19(2)20(3,4)31-22(30-19)16-10-8-15(9-11-16)17-26-18(21(23,24)25)27-28(17)14-29-12-13-32(5,6)7;1-19(2)20(3,4)31-22(30-19)16-10-8-15(9-11-16)17-26-18(21(23,24)25)28(27-17)14-29-12-13-32(5,6)7;1-13(2,3)19-12(17)14(4,5)9-18-11-7-6-10(15)8-16-11/h2*9-14,17H,15-16,18-19H2,1-8H3;2*8-11H,12-14H2,1-7H3;6-8H,9H2,1-5H3
• InChIKey: FJFZKNODJCKIOP-UHFFFAOYSA-N
• XLogP: 26.91
• TPSA: 341.94 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2454.47
LogP ≤ 5	26.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane?

The IUPAC name of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane (CID 158048902) is tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane?

The canonical SMILES for tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(Br)cn1.CC1(C)OB(c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cc2)OC1(C)C.

What is the InChIKey of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane?

The InChIKey is FJFZKNODJCKIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H39F3N4O4Si.2C21H31BF3N3O3Si.C14H20BrNO3/c1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)35-36(24)19-38-15-16-41(6,7)8;1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8;1-19(2)20(3,4)31-22(30-19)16-10-8-15(9-11-16)17-26-18(21(23,24)25)27-28(17)14-29-12-13-32(5,6)7;1-19(2)20(3,4)31-22(30-19)16-10-8-15(9-11-16)17-26-18(21(23,24)25)28(27-17)14-29-12-13-32(5,6)7;1-13(2,3)19-12(17)14(4,5)9-18-11-7-6-10(15)8-16-11/h2*9-14,17H,15-16,18-19H2,1-8H3;2*8-11H,12-14H2,1-7H3;6-8H,9H2,1-5H3.

What are the key properties of tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane?

tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane has a molecular weight of 2454.47 g/mol, XLogP of 26.91, 40 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;trimethyl-[2-[[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 158048902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).