methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate

C27H34F3N3O4Si — CID 86698166

IUPACmethyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C27H34F3N3O4Si/c1-26(2,25(34)35-3)17-37-23-12-11-21(15-31-23)19-7-9-20(10-8-19)24-32-22(27(28,29)30)16-33(24)18-36-13-14-38(4,5)6/h7-12,15-16H,13-14,17-18H2,1-6H3
InChIKeyVUAZYQZRZGKFPE-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.52
Rot. Bonds11

About methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 86698166) has the molecular formula C27H34F3N3O4Si and a molecular weight of 549.67 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID86698166
Molecular FormulaC27H34F3N3O4Si
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Namemethyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C27H34F3N3O4Si/c1-26(2,25(34)35-3)17-37-23-12-11-21(15-31-23)19-7-9-20(10-8-19)24-32-22(27(28,29)30)16-33(24)18-36-13-14-38(4,5)6/h7-12,15-16H,13-14,17-18H2,1-6H3
InChIKeyVUAZYQZRZGKFPE-UHFFFAOYSA-N
XLogP6.52
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 86698166) is methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cc2)cn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is VUAZYQZRZGKFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O4Si/c1-26(2,25(34)35-3)17-37-23-12-11-21(15-31-23)19-7-9-20(10-8-19)24-32-22(27(28,29)30)16-33(24)18-36-13-14-38(4,5)6/h7-12,15-16H,13-14,17-18H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 549.67 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[5-[4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 86698166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).