About [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium
[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium (PubChem CID 152982056) has the molecular formula C20H35FO4Si+2
and a molecular weight of 386.58 g/mol. Its IUPAC name is [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium.
Molecular Properties
| Compound Name | [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium |
|---|
| PubChem CID | 152982056 |
|---|
| Molecular Formula | C20H35FO4Si+2 |
|---|
| Molecular Weight | 386.58 g/mol |
|---|
| Exact Mass | 386.23 |
|---|
| IUPAC Name | [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium |
|---|
| SMILES | CCOC(=O)C(Cc1ccc(F)c(C([OH2+])C(C)(C)[SiH2+](C)C)c1)OC(C)C |
|---|
| InChI | InChI=1S/C20H34FO4Si/c1-8-24-19(23)17(25-13(2)3)12-14-9-10-16(21)15(11-14)18(22)20(4,5)26(6)7/h9-11,13,17-18,22H,8,12,26H2,1-7H3/q+1/p+1 |
|---|
| InChIKey | BJFYTRMMRGZQOF-UHFFFAOYSA-O |
|---|
| XLogP | 3.49 |
|---|
| TPSA | 58.43 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 26 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 386.58 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium 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 [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
The IUPAC name of [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium (CID 152982056) is [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium.
What is the SMILES notation for [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
The canonical SMILES for [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium is CCOC(=O)C(Cc1ccc(F)c(C([OH2+])C(C)(C)[SiH2+](C)C)c1)OC(C)C.
What is the InChIKey of [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
The InChIKey is BJFYTRMMRGZQOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H34FO4Si/c1-8-24-19(23)17(25-13(2)3)12-14-9-10-16(21)15(11-14)18(22)20(4,5)26(6)7/h9-11,13,17-18,22H,8,12,26H2,1-7H3/q+1/p+1.
What are the key properties of [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium has a molecular weight of 386.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium is sourced from PubChem (CID 152982056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).