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

C28H35F5N4O5Si — CID 123781429

IUPACmethyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-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)C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C28H35F5N4O5Si/c1-26(2,24(38)39-3)16-41-22-12-11-21(15-34-22)19-7-9-20(10-8-19)23-35-25(42-17-27(29,30)28(31,32)33)37(36-23)18-40-13-14-43(4,5)6/h7-12,15H,13-14,16-18H2,1-6H3
InChIKeyHTZXQOXWKFCZJJ-UHFFFAOYSA-N
MW630.69 g/mol
LogP6.47
Rot. Bonds14

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

methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123781429) has the molecular formula C28H35F5N4O5Si and a molecular weight of 630.69 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-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-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID123781429
Molecular FormulaC28H35F5N4O5Si
Molecular Weight630.69 g/mol
Exact Mass630.23
IUPAC Namemethyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-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)C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C28H35F5N4O5Si/c1-26(2,24(38)39-3)16-41-22-12-11-21(15-34-22)19-7-9-20(10-8-19)23-35-25(42-17-27(29,30)28(31,32)33)37(36-23)18-40-13-14-43(4,5)6/h7-12,15H,13-14,16-18H2,1-6H3
InChIKeyHTZXQOXWKFCZJJ-UHFFFAOYSA-N
XLogP6.47
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 56.47
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-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-(2,2,3,3,3-pentafluoropropoxy)-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-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 123781429) is methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-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-(2,2,3,3,3-pentafluoropropoxy)-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-(2,2,3,3,3-pentafluoropropoxy)-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)C(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-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is HTZXQOXWKFCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F5N4O5Si/c1-26(2,24(38)39-3)16-41-22-12-11-21(15-34-22)19-7-9-20(10-8-19)23-35-25(42-17-27(29,30)28(31,32)33)37(36-23)18-40-13-14-43(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-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 630.69 g/mol, XLogP of 6.47, 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-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123781429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).