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

C27H26N2O5 — CID 19112966

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

(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112966) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112966
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1OCC
• InChI: InChI=1S/C27H26N2O5/c1-5-13-34-24-12-9-20(15-25(24)33-6-2)14-22-18(3)23(16-28)27(31)29(26(22)30)17-19-7-10-21(32-4)11-8-19/h5,7-12,14-15H,1,6,13,17H2,2-4H3/b22-14+
• InChIKey: VQVKAUUXPCPHAP-HYARGMPZSA-N
• XLogP: 4.45
• TPSA: 88.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112966) is (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1OCC.

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

The InChIKey is VQVKAUUXPCPHAP-HYARGMPZSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-5-13-34-24-12-9-20(15-25(24)33-6-2)14-22-18(3)23(16-28)27(31)29(26(22)30)17-19-7-10-21(32-4)11-8-19/h5,7-12,14-15H,1,6,13,17H2,2-4H3/b22-14+.

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

(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 458.51 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).