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

C24H21ClN2O3 — CID 19112364

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

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112364) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112364
• Molecular Formula: C24H21ClN2O3
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.12
• IUPAC Name: (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1
• InChI: InChI=1S/C24H21ClN2O3/c1-15-20(13-19-10-11-22(30-19)16-6-5-7-17(25)12-16)23(28)27(24(29)21(15)14-26)18-8-3-2-4-9-18/h5-7,10-13,18H,2-4,8-9H2,1H3/b20-13+
• InChIKey: QFFFBAPPJSBFKU-DEDYPNTBSA-N
• XLogP: 5.52
• 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	420.90
LogP ≤ 5	5.52
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)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112364) is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1.

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

The InChIKey is QFFFBAPPJSBFKU-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-15-20(13-19-10-11-22(30-19)16-6-5-7-17(25)12-16)23(28)27(24(29)21(15)14-26)18-8-3-2-4-9-18/h5-7,10-13,18H,2-4,8-9H2,1H3/b20-13+.

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

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 420.90 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).