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

C28H36F3N3O4Si — CID 67973463

IUPAC2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
SMILESCCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(COCC[Si](C)(C)C)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C28H36F3N3O4Si/c1-6-27(7-2,26(35)36)18-38-21-11-8-19(9-12-21)22-13-10-20(16-32-22)25-33-23(24(34-25)28(29,30)31)17-37-14-15-39(3,4)5/h8-13,16H,6-7,14-15,17-18H2,1-5H3,(H,33,34)(H,35,36)
InChIKeyMKXFMCPVQSTQDZ-UHFFFAOYSA-N
MW563.69 g/mol
LogP7.28
Rot. Bonds13

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

2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid (PubChem CID 67973463) has the molecular formula C28H36F3N3O4Si and a molecular weight of 563.69 g/mol. Its IUPAC name is 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
PubChem CID67973463
Molecular FormulaC28H36F3N3O4Si
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC Name2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid
SMILESCCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(COCC[Si](C)(C)C)[nH]3)cn2)cc1)C(=O)O
InChIInChI=1S/C28H36F3N3O4Si/c1-6-27(7-2,26(35)36)18-38-21-11-8-19(9-12-21)22-13-10-20(16-32-22)25-33-23(24(34-25)28(29,30)31)17-37-14-15-39(3,4)5/h8-13,16H,6-7,14-15,17-18H2,1-5H3,(H,33,34)(H,35,36)
InChIKeyMKXFMCPVQSTQDZ-UHFFFAOYSA-N
XLogP7.28
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid (CID 67973463) is 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid is CCC(CC)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(COCC[Si](C)(C)C)[nH]3)cn2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
The InChIKey is MKXFMCPVQSTQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O4Si/c1-6-27(7-2,26(35)36)18-38-21-11-8-19(9-12-21)22-13-10-20(16-32-22)25-33-23(24(34-25)28(29,30)31)17-37-14-15-39(3,4)5/h8-13,16H,6-7,14-15,17-18H2,1-5H3,(H,33,34)(H,35,36).
What are the key properties of 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid?
2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid has a molecular weight of 563.69 g/mol, XLogP of 7.28, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoic acid is sourced from PubChem (CID 67973463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).