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

C28H36F3N3O4Si — CID 67977246

IUPACmethyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2cc(C)c(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C28H36F3N3O4Si/c1-19-14-23(20-8-10-21(11-9-20)38-17-27(2,3)26(35)36-4)32-15-22(19)25-33-24(28(29,30)31)16-34(25)18-37-12-13-39(5,6)7/h8-11,14-16H,12-13,17-18H2,1-7H3
InChIKeySILOCHWXHBZTJQ-UHFFFAOYSA-N
MW563.69 g/mol
LogP6.83
Rot. Bonds11

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

methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 67977246) has the molecular formula C28H36F3N3O4Si and a molecular weight of 563.69 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
PubChem CID67977246
Molecular FormulaC28H36F3N3O4Si
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC Namemethyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2cc(C)c(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C28H36F3N3O4Si/c1-19-14-23(20-8-10-21(11-9-20)38-17-27(2,3)26(35)36-4)32-15-22(19)25-33-24(28(29,30)31)16-34(25)18-37-12-13-39(5,6)7/h8-11,14-16H,12-13,17-18H2,1-7H3
InChIKeySILOCHWXHBZTJQ-UHFFFAOYSA-N
XLogP6.83
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.83
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-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (CID 67977246) is methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2cc(C)c(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The InChIKey is SILOCHWXHBZTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O4Si/c1-19-14-23(20-8-10-21(11-9-20)38-17-27(2,3)26(35)36-4)32-15-22(19)25-33-24(28(29,30)31)16-34(25)18-37-12-13-39(5,6)7/h8-11,14-16H,12-13,17-18H2,1-7H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
methyl 2,2-dimethyl-3-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate has a molecular weight of 563.69 g/mol, XLogP of 6.83, 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-[4-[4-methyl-5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 67977246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).