methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate

C26H33F3N4O4Si — CID 67973414

IUPACmethyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)nn2)cc1
InChIInChI=1S/C26H33F3N4O4Si/c1-25(2,24(34)35-3)16-37-19-9-7-18(8-10-19)20-11-12-21(32-31-20)23-30-22(26(27,28)29)15-33(23)17-36-13-14-38(4,5)6/h7-12,15H,13-14,16-17H2,1-6H3
InChIKeyJARUMSMVAVIYCD-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.92
Rot. Bonds11

About methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate

methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate (PubChem CID 67973414) has the molecular formula C26H33F3N4O4Si and a molecular weight of 550.65 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate
PubChem CID67973414
Molecular FormulaC26H33F3N4O4Si
Molecular Weight550.65 g/mol
Exact Mass550.22
IUPAC Namemethyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)nn2)cc1
InChIInChI=1S/C26H33F3N4O4Si/c1-25(2,24(34)35-3)16-37-19-9-7-18(8-10-19)20-11-12-21(32-31-20)23-30-22(26(27,28)29)15-33(23)17-36-13-14-38(4,5)6/h7-12,15H,13-14,16-17H2,1-6H3
InChIKeyJARUMSMVAVIYCD-UHFFFAOYSA-N
XLogP5.92
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate (CID 67973414) is methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)nn2)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate?
The InChIKey is JARUMSMVAVIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4Si/c1-25(2,24(34)35-3)16-37-19-9-7-18(8-10-19)20-11-12-21(32-31-20)23-30-22(26(27,28)29)15-33(23)17-36-13-14-38(4,5)6/h7-12,15H,13-14,16-17H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate?
methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate has a molecular weight of 550.65 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoate is sourced from PubChem (CID 67973414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).