methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate

C29H38F3N3O4Si — CID 86698169

About methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate

methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (PubChem CID 86698169) has the molecular formula C29H38F3N3O4Si and a molecular weight of 577.72 g/mol. Its IUPAC name is methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate.

Molecular Properties

• Compound Name: methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
• PubChem CID: 86698169
• Molecular Formula: C29H38F3N3O4Si
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.26
• IUPAC Name: methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
• SMILES: CCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)OC
• InChI: InChI=1S/C29H38F3N3O4Si/c1-7-28(8-2,27(36)37-3)19-39-23-12-9-21(10-13-23)24-14-11-22(17-33-24)26-34-25(29(30,31)32)18-35(26)20-38-15-16-40(4,5)6/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3
• InChIKey: HVMQTDCWHWSOKL-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The IUPAC name of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate (CID 86698169) is methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate.

What is the SMILES notation for methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

The canonical SMILES for methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate is CCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)OC.

What is the InChIKey of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

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

What are the key properties of methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate?

methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate has a molecular weight of 577.72 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate is sourced from PubChem (CID 86698169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).