About ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane
ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane (PubChem CID 142803586) has the molecular formula C33H47NO
and a molecular weight of 473.75 g/mol. Its IUPAC name is ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane.
Molecular Properties
| Compound Name | ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane |
|---|
| PubChem CID | 142803586 |
|---|
| Molecular Formula | C33H47NO |
|---|
| Molecular Weight | 473.75 g/mol |
|---|
| Exact Mass | 473.37 |
|---|
| IUPAC Name | ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane |
|---|
| SMILES | C.C#C/C(=C\c1cc(C)n(-c2ccc(CC)cc2)c1C)C(=O)Cc1ccccc1.CC.CC.CC |
|---|
| InChI | InChI=1S/C26H25NO.3C2H6.CH4/c1-5-21-12-14-25(15-13-21)27-19(3)16-24(20(27)4)18-23(6-2)26(28)17-22-10-8-7-9-11-22;3*1-2;/h2,7-16,18H,5,17H2,1,3-4H3;3*1-2H3;1H4/b23-18+;;;; |
|---|
| InChIKey | OCPGJBHBWKGYIX-CUJVKOGHSA-N |
|---|
| XLogP | 9.20 |
|---|
| TPSA | 22.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 473.75 |
| LogP ≤ 5 | 9.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane 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 ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
The IUPAC name of ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane (CID 142803586) is ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane.
What is the SMILES notation for ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
The canonical SMILES for ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane is C.C#C/C(=C\c1cc(C)n(-c2ccc(CC)cc2)c1C)C(=O)Cc1ccccc1.CC.CC.CC.
What is the InChIKey of ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
The InChIKey is OCPGJBHBWKGYIX-CUJVKOGHSA-N. The full InChI is InChI=1S/C26H25NO.3C2H6.CH4/c1-5-21-12-14-25(15-13-21)27-19(3)16-24(20(27)4)18-23(6-2)26(28)17-22-10-8-7-9-11-22;3*1-2;/h2,7-16,18H,5,17H2,1,3-4H3;3*1-2H3;1H4/b23-18+;;;;.
What are the key properties of ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane has a molecular weight of 473.75 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane is sourced from PubChem (CID 142803586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).