About (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile
(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile (PubChem CID 19112661) has the molecular formula C25H22N2O3
and a molecular weight of 398.46 g/mol. Its IUPAC name is (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile |
|---|
| PubChem CID | 19112661 |
|---|
| Molecular Formula | C25H22N2O3 |
|---|
| Molecular Weight | 398.46 g/mol |
|---|
| Exact Mass | 398.16 |
|---|
| IUPAC Name | (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile |
|---|
| SMILES | C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)cc1 |
|---|
| InChI | InChI=1S/C25H22N2O3/c1-4-13-30-21-11-9-19(10-12-21)14-22-18(3)23(15-26)25(29)27(24(22)28)16-20-7-5-17(2)6-8-20/h4-12,14H,1,13,16H2,2-3H3/b22-14+ |
|---|
| InChIKey | AZMOAGUUYBHOLP-HYARGMPZSA-N |
|---|
| XLogP | 4.35 |
|---|
| TPSA | 70.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 398.46 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile 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 (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile?
The IUPAC name of (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile (CID 19112661) is (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile?
The canonical SMILES for (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile is C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile?
The InChIKey is AZMOAGUUYBHOLP-HYARGMPZSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-4-13-30-21-11-9-19(10-12-21)14-22-18(3)23(15-26)25(29)27(24(22)28)16-20-7-5-17(2)6-8-20/h4-12,14H,1,13,16H2,2-3H3/b22-14+.
What are the key properties of (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile?
(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile has a molecular weight of 398.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19112661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).