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

C28H37F3N4O5Si — CID 123751347

IUPACmethyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C28H37F3N4O5Si/c1-27(2,25(36)37-3)18-40-23-12-11-22(17-32-23)20-7-9-21(10-8-20)24-33-26(39-14-13-28(29,30)31)35(34-24)19-38-15-16-41(4,5)6/h7-12,17H,13-16,18-19H2,1-6H3
InChIKeyWABDBTIFBJEBIV-UHFFFAOYSA-N
MW594.71 g/mol
LogP6.23
Rot. Bonds14

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

methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123751347) has the molecular formula C28H37F3N4O5Si and a molecular weight of 594.71 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID123751347
Molecular FormulaC28H37F3N4O5Si
Molecular Weight594.71 g/mol
Exact Mass594.25
IUPAC Namemethyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C28H37F3N4O5Si/c1-27(2,25(36)37-3)18-40-23-12-11-22(17-32-23)20-7-9-21(10-8-20)24-33-26(39-14-13-28(29,30)31)35(34-24)19-38-15-16-41(4,5)6/h7-12,17H,13-16,18-19H2,1-6H3
InChIKeyWABDBTIFBJEBIV-UHFFFAOYSA-N
XLogP6.23
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 123751347) is methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is WABDBTIFBJEBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O5Si/c1-27(2,25(36)37-3)18-40-23-12-11-22(17-32-23)20-7-9-21(10-8-20)24-33-26(39-14-13-28(29,30)31)35(34-24)19-38-15-16-41(4,5)6/h7-12,17H,13-16,18-19H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 594.71 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123751347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).