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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Related Compounds

CID 126752344
CID 126752344
CID 126752361
CID 126752361
CID 10179589
CID 10179589
CID 44309582
CID 44309582
CID 44456190
CID 44456190
CID 126752347
CID 126752347
CID 134179613
CID 134179613
CID 57411099
CID 57411099
CID 57411100
CID 57411100
CID 89831308
CID 89831308
CID 89831387
CID 89831387
CID 126752364
CID 126752364

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).