tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane

C37H50FN3O4Si2 — CID 156803767

About tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane

tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane (PubChem CID 156803767) has the molecular formula C37H50FN3O4Si2 and a molecular weight of 675.99 g/mol. Its IUPAC name is tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane
• PubChem CID: 156803767
• Molecular Formula: C37H50FN3O4Si2
• Molecular Weight: 675.99 g/mol
• Exact Mass: 675.33
• IUPAC Name: tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane
• SMILES: CCc1cc(-c2nnn(Cc3ccccc3F)c2-c2ccc3c(c2)OCCO3)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H50FN3O4Si2/c1-12-25-21-28(32(45-47(10,11)37(5,6)7)23-31(25)44-46(8,9)36(2,3)4)34-35(26-17-18-30-33(22-26)43-20-19-42-30)41(40-39-34)24-27-15-13-14-16-29(27)38/h13-18,21-23H,12,19-20,24H2,1-11H3
• InChIKey: SBHQGYIDLZLYBD-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 67.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.99
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane (CID 156803767) is tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane is CCc1cc(-c2nnn(Cc3ccccc3F)c2-c2ccc3c(c2)OCCO3)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?

The InChIKey is SBHQGYIDLZLYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN3O4Si2/c1-12-25-21-28(32(45-47(10,11)37(5,6)7)23-31(25)44-46(8,9)36(2,3)4)34-35(26-17-18-30-33(22-26)43-20-19-42-30)41(40-39-34)24-27-15-13-14-16-29(27)38/h13-18,21-23H,12,19-20,24H2,1-11H3.

What are the key properties of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane?

tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane has a molecular weight of 675.99 g/mol, XLogP of 9.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-fluorophenyl)methyl]triazol-4-yl]-4-ethylphenoxy]-dimethylsilane is sourced from PubChem (CID 156803767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).