(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C26H34N2O5 — CID 19111318

About (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19111318) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• PubChem CID: 19111318
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
• SMILES: CCCCOc1ccc(/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1OCC
• InChI: InChI=1S/C26H34N2O5/c1-6-8-13-33-23-11-10-20(16-24(23)31-7-2)15-21-19(5)22(17-27)26(30)28(25(21)29)12-9-14-32-18(3)4/h10-11,15-16,18H,6-9,12-14H2,1-5H3/b21-15+
• InChIKey: JXBYAHSDRCRNFY-RCCKNPSSSA-N
• XLogP: 4.67
• TPSA: 88.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	4.67
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': 'Aliphatic_long_chain', '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-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19111318) is (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is CCCCOc1ccc(/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)cc1OCC.

What is the InChIKey of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

The InChIKey is JXBYAHSDRCRNFY-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-6-8-13-33-23-11-10-20(16-24(23)31-7-2)15-21-19(5)22(17-27)26(30)28(25(21)29)12-9-14-32-18(3)4/h10-11,15-16,18H,6-9,12-14H2,1-5H3/b21-15+.

What are the key properties of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?

(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 454.57 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).