About (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane
(2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane (PubChem CID 136599056) has the molecular formula C35H37N3O3
and a molecular weight of 547.70 g/mol. Its IUPAC name is (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane.
Molecular Properties
| Compound Name | (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane |
|---|
| PubChem CID | 136599056 |
|---|
| Molecular Formula | C35H37N3O3 |
|---|
| Molecular Weight | 547.70 g/mol |
|---|
| Exact Mass | 547.28 |
|---|
| IUPAC Name | (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane |
|---|
| SMILES | CC.CC(C)(C)c1cc(C(C)(C)C)c2oc(O)c(C3=N/C(=C(\C#N)C(=O)Nc4ccccc4)c4ccccc43)c2c1 |
|---|
| InChI | InChI=1S/C33H31N3O3.C2H6/c1-32(2,3)19-16-23-26(31(38)39-29(23)25(17-19)33(4,5)6)28-22-15-11-10-14-21(22)27(36-28)24(18-34)30(37)35-20-12-8-7-9-13-20;1-2/h7-17,38H,1-6H3,(H,35,37);1-2H3/b27-24+; |
|---|
| InChIKey | DTNAIONTOWNQSX-KYYAMWDPSA-N |
|---|
| XLogP | 8.48 |
|---|
| TPSA | 98.62 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 547.70 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane 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 (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane?
The IUPAC name of (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane (CID 136599056) is (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane.
What is the SMILES notation for (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane?
The canonical SMILES for (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane is CC.CC(C)(C)c1cc(C(C)(C)C)c2oc(O)c(C3=N/C(=C(\C#N)C(=O)Nc4ccccc4)c4ccccc43)c2c1.
What is the InChIKey of (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane?
The InChIKey is DTNAIONTOWNQSX-KYYAMWDPSA-N. The full InChI is InChI=1S/C33H31N3O3.C2H6/c1-32(2,3)19-16-23-26(31(38)39-29(23)25(17-19)33(4,5)6)28-22-15-11-10-14-21(22)27(36-28)24(18-34)30(37)35-20-12-8-7-9-13-20;1-2/h7-17,38H,1-6H3,(H,35,37);1-2H3/b27-24+;.
What are the key properties of (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane?
(2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane has a molecular weight of 547.70 g/mol, XLogP of 8.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)isoindol-1-ylidene]-N-phenylacetamide;ethane is sourced from PubChem (CID 136599056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).