About 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one
1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one (PubChem CID 171099059) has the molecular formula C28H24ClN3O2Si
and a molecular weight of 498.06 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one.
Molecular Properties
| Compound Name | 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one |
|---|
| PubChem CID | 171099059 |
|---|
| Molecular Formula | C28H24ClN3O2Si |
|---|
| Molecular Weight | 498.06 g/mol |
|---|
| Exact Mass | 497.13 |
|---|
| IUPAC Name | 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one |
|---|
| SMILES | C=C/C=N/c1cc(C#C[Si](C)(C)C)cn(-c2nc(-c3ccccc3)oc2-c2ccc(Cl)cc2)c1=O |
|---|
| InChI | InChI=1S/C28H24ClN3O2Si/c1-5-16-30-24-18-20(15-17-35(2,3)4)19-32(28(24)33)26-25(21-11-13-23(29)14-12-21)34-27(31-26)22-9-7-6-8-10-22/h5-14,16,18-19H,1H2,2-4H3/b30-16+ |
|---|
| InChIKey | XUFIDBHDXVMKDL-OKCVXOCRSA-N |
|---|
| XLogP | 6.93 |
|---|
| TPSA | 60.39 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 498.06 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one 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-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one (CID 171099059) is 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one is C=C/C=N/c1cc(C#C[Si](C)(C)C)cn(-c2nc(-c3ccccc3)oc2-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one?
The InChIKey is XUFIDBHDXVMKDL-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H24ClN3O2Si/c1-5-16-30-24-18-20(15-17-35(2,3)4)19-32(28(24)33)26-25(21-11-13-23(29)14-12-21)34-27(31-26)22-9-7-6-8-10-22/h5-14,16,18-19H,1H2,2-4H3/b30-16+.
What are the key properties of 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one?
1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one has a molecular weight of 498.06 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-phenyl-1,3-oxazol-4-yl]-3-(prop-2-enylideneamino)-5-(2-trimethylsilylethynyl)pyridin-2-one is sourced from PubChem (CID 171099059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).