About [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate
[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate (PubChem CID 68659226) has the molecular formula C25H32F2O5SSi
and a molecular weight of 510.68 g/mol. Its IUPAC name is [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate.
Molecular Properties
| Compound Name | [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate |
|---|
| PubChem CID | 68659226 |
|---|
| Molecular Formula | C25H32F2O5SSi |
|---|
| Molecular Weight | 510.68 g/mol |
|---|
| Exact Mass | 510.17 |
|---|
| IUPAC Name | [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate |
|---|
| SMILES | CC(=O)OC/C(=C(/CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1 |
|---|
| InChI | InChI=1S/C25H32F2O5SSi/c1-17(28)31-15-21(18-8-11-20(12-9-18)33(5,29)30)22(16-32-34(6,7)25(2,3)4)19-10-13-23(26)24(27)14-19/h8-14H,15-16H2,1-7H3/b22-21+ |
|---|
| InChIKey | XDQARTQNZAYIGL-QURGRASLSA-N |
|---|
| XLogP | 5.86 |
|---|
| TPSA | 69.67 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 510.68 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate 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 [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The IUPAC name of [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate (CID 68659226) is [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate.
What is the SMILES notation for [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The canonical SMILES for [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate is CC(=O)OC/C(=C(/CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The InChIKey is XDQARTQNZAYIGL-QURGRASLSA-N. The full InChI is InChI=1S/C25H32F2O5SSi/c1-17(28)31-15-21(18-8-11-20(12-9-18)33(5,29)30)22(16-32-34(6,7)25(2,3)4)19-10-13-23(26)24(27)14-19/h8-14H,15-16H2,1-7H3/b22-21+.
What are the key properties of [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?
[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate has a molecular weight of 510.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate is sourced from PubChem (CID 68659226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).