(5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C26H23ClN2O4 — CID 19113389

About (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113389) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19113389
• Molecular Formula: C26H23ClN2O4
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.13
• IUPAC Name: (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)C(C#N)=C2C)cc1OCC
• InChI: InChI=1S/C26H23ClN2O4/c1-4-12-33-23-11-10-18(14-24(23)32-5-2)13-20-17(3)21(15-28)26(31)29(25(20)30)16-19-8-6-7-9-22(19)27/h4,6-11,13-14H,1,5,12,16H2,2-3H3/b20-13+
• InChIKey: LOLXPNZXTGFOEZ-DEDYPNTBSA-N
• XLogP: 5.10
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19113389) is (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)C(C#N)=C2C)cc1OCC.

What is the InChIKey of (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is LOLXPNZXTGFOEZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-4-12-33-23-11-10-18(14-24(23)32-5-2)13-20-17(3)21(15-28)26(31)29(25(20)30)16-19-8-6-7-9-22(19)27/h4,6-11,13-14H,1,5,12,16H2,2-3H3/b20-13+.

What are the key properties of (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 462.93 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(2-chlorophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).