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

C33H38F3N3O4Si — CID 140774772

IUPACmethyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(-c4ccccc4)n3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C33H38F3N3O4Si/c1-32(2,31(40)41-3)21-43-26-15-12-23(13-16-26)27-17-14-25(20-37-27)30-38-29(33(34,35)36)28(24-10-8-7-9-11-24)39(30)22-42-18-19-44(4,5)6/h7-17,20H,18-19,21-22H2,1-6H3
InChIKeyMAZYADGRNAGPHL-UHFFFAOYSA-N
MW625.76 g/mol
LogP8.19
Rot. Bonds12

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

methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 140774772) has the molecular formula C33H38F3N3O4Si and a molecular weight of 625.76 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
PubChem CID140774772
Molecular FormulaC33H38F3N3O4Si
Molecular Weight625.76 g/mol
Exact Mass625.26
IUPAC Namemethyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(-c4ccccc4)n3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C33H38F3N3O4Si/c1-32(2,31(40)41-3)21-43-26-15-12-23(13-16-26)27-17-14-25(20-37-27)30-38-29(33(34,35)36)28(24-10-8-7-9-11-24)39(30)22-42-18-19-44(4,5)6/h7-17,20H,18-19,21-22H2,1-6H3
InChIKeyMAZYADGRNAGPHL-UHFFFAOYSA-N
XLogP8.19
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 58.19
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-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (CID 140774772) is methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(-c4ccccc4)n3COCC[Si](C)(C)C)cn2)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The InChIKey is MAZYADGRNAGPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O4Si/c1-32(2,31(40)41-3)21-43-26-15-12-23(13-16-26)27-17-14-25(20-37-27)30-38-29(33(34,35)36)28(24-10-8-7-9-11-24)39(30)22-42-18-19-44(4,5)6/h7-17,20H,18-19,21-22H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
methyl 2,2-dimethyl-3-[4-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate has a molecular weight of 625.76 g/mol, XLogP of 8.19, 12 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-[5-[5-phenyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 140774772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).