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

C34H44N4O4Si — CID 123338244

IUPACtert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(-c4ccccc4)nn3COCC[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C34H44N4O4Si/c1-33(2,3)42-32(39)34(4,5)23-41-29-19-18-28(22-35-29)25-14-16-27(17-15-25)31-36-30(26-12-10-9-11-13-26)37-38(31)24-40-20-21-43(6,7)8/h9-19,22H,20-21,23-24H2,1-8H3
InChIKeyNQZCPBAOTDHKPO-UHFFFAOYSA-N
MW600.84 g/mol
LogP7.73
Rot. Bonds12

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

tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123338244) has the molecular formula C34H44N4O4Si and a molecular weight of 600.84 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID123338244
Molecular FormulaC34H44N4O4Si
Molecular Weight600.84 g/mol
Exact Mass600.31
IUPAC Nametert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(-c4ccccc4)nn3COCC[Si](C)(C)C)cc2)cn1
InChIInChI=1S/C34H44N4O4Si/c1-33(2,3)42-32(39)34(4,5)23-41-29-19-18-28(22-35-29)25-14-16-27(17-15-25)31-36-30(26-12-10-9-11-13-26)37-38(31)24-40-20-21-43(6,7)8/h9-19,22H,20-21,23-24H2,1-8H3
InChIKeyNQZCPBAOTDHKPO-UHFFFAOYSA-N
XLogP7.73
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 57.73
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 123338244) is tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(-c4ccccc4)nn3COCC[Si](C)(C)C)cc2)cn1.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is NQZCPBAOTDHKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4Si/c1-33(2,3)42-32(39)34(4,5)23-41-29-19-18-28(22-35-29)25-14-16-27(17-15-25)31-36-30(26-12-10-9-11-13-26)37-38(31)24-40-20-21-43(6,7)8/h9-19,22H,20-21,23-24H2,1-8H3.
What are the key properties of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 600.84 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-phenyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123338244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).