(5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C23H18Cl2N2O3 — CID 19112235

About (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112235) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112235
• Molecular Formula: C23H18Cl2N2O3
• Molecular Weight: 441.31 g/mol
• Exact Mass: 440.07
• IUPAC Name: (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C23H18Cl2N2O3/c1-13-17(22(28)27(15-4-2-3-5-15)23(29)19(13)12-26)11-16-7-9-21(30-16)18-10-14(24)6-8-20(18)25/h6-11,15H,2-5H2,1H3/b17-11+
• InChIKey: GVDUESMOLZVVQB-GZTJUZNOSA-N
• XLogP: 5.79
• TPSA: 74.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.31
LogP ≤ 5	5.79
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112235) is (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1.

What is the InChIKey of (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is GVDUESMOLZVVQB-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c1-13-17(22(28)27(15-4-2-3-5-15)23(29)19(13)12-26)11-16-7-9-21(30-16)18-10-14(24)6-8-20(18)25/h6-11,15H,2-5H2,1H3/b17-11+.

What are the key properties of (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 441.31 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclopentyl-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).