methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate

C29H38F3N3O4Si — CID 67972913

About methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate

methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (PubChem CID 67972913) has the molecular formula C29H38F3N3O4Si and a molecular weight of 577.72 g/mol. Its IUPAC name is methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate.

Molecular Properties

• Compound Name: methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
• PubChem CID: 67972913
• Molecular Formula: C29H38F3N3O4Si
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.26
• IUPAC Name: methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
• SMILES: CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(OCC[Si](C)(C)C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)OC
• InChI: InChI=1S/C29H38F3N3O4Si/c1-7-28(8-2,27(36)37-3)19-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)26-34-18-24(35-26)25(29(30,31)32)38-15-16-40(4,5)6/h9-14,17-18,25H,7-8,15-16,19H2,1-6H3,(H,34,35)
• InChIKey: RRCNVLFHFWRRTK-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The IUPAC name of methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (CID 67972913) is methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate.

What is the SMILES notation for methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The canonical SMILES for methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate is CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(OCC[Si](C)(C)C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)OC.

What is the InChIKey of methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The InChIKey is RRCNVLFHFWRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N3O4Si/c1-7-28(8-2,27(36)37-3)19-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)26-34-18-24(35-26)25(29(30,31)32)38-15-16-40(4,5)6/h9-14,17-18,25H,7-8,15-16,19H2,1-6H3,(H,34,35).

What are the key properties of methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate has a molecular weight of 577.72 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate is sourced from PubChem (CID 67972913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).