About (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione (PubChem CID 5477839) has the molecular formula C24H32N2O4
and a molecular weight of 412.53 g/mol. Its IUPAC name is (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione.
Molecular Properties
| Compound Name | (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione |
|---|
| PubChem CID | 5477839 |
|---|
| Molecular Formula | C24H32N2O4 |
|---|
| Molecular Weight | 412.53 g/mol |
|---|
| Exact Mass | 412.24 |
|---|
| IUPAC Name | (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione |
|---|
| SMILES | CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C |
|---|
| InChI | InChI=1S/C24H32N2O4/c1-17(27)21(23(29)11-13-25(3)4)15-19-7-9-20(10-8-19)16-22(18(2)28)24(30)12-14-26(5)6/h7-10,15-16H,11-14H2,1-6H3/b21-15+,22-16+ |
|---|
| InChIKey | SCYAPUUTFKHZBE-YHARCJFQSA-N |
|---|
| XLogP | 2.67 |
|---|
| TPSA | 74.76 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 412.53 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
|---|
Analyze (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione 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 (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione?
The IUPAC name of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione (CID 5477839) is (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione.
What is the SMILES notation for (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione?
The canonical SMILES for (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione is CC(=O)/C(=C\c1ccc(/C=C(\C(C)=O)C(=O)CCN(C)C)cc1)C(=O)CCN(C)C.
What is the InChIKey of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione?
The InChIKey is SCYAPUUTFKHZBE-YHARCJFQSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17(27)21(23(29)11-13-25(3)4)15-19-7-9-20(10-8-19)16-22(18(2)28)24(30)12-14-26(5)6/h7-10,15-16H,11-14H2,1-6H3/b21-15+,22-16+.
What are the key properties of (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione?
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione has a molecular weight of 412.53 g/mol, XLogP of 2.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione is sourced from PubChem (CID 5477839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).