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

C27H35F3N4O5Si — CID 123751348

IUPACmethyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C27H35F3N4O5Si/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(4,5)6/h7-12,15H,13-14,16-18H2,1-6H3
InChIKeyDAZCQZBIFVCDOI-UHFFFAOYSA-N
MW580.68 g/mol
LogP5.84
Rot. Bonds13

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

methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123751348) has the molecular formula C27H35F3N4O5Si and a molecular weight of 580.68 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID123751348
Molecular FormulaC27H35F3N4O5Si
Molecular Weight580.68 g/mol
Exact Mass580.23
IUPAC Namemethyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C27H35F3N4O5Si/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(4,5)6/h7-12,15H,13-14,16-18H2,1-6H3
InChIKeyDAZCQZBIFVCDOI-UHFFFAOYSA-N
XLogP5.84
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.84
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-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 123751348) is methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is DAZCQZBIFVCDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O5Si/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(4,5)6/h7-12,15H,13-14,16-18H2,1-6H3.
What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 580.68 g/mol, XLogP of 5.84, 13 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-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123751348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).