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

C23H19BrN2O3 — CID 19112234

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112234) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112234
• Molecular Formula: C23H19BrN2O3
• Molecular Weight: 451.32 g/mol
• Exact Mass: 450.06
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C23H19BrN2O3/c1-14-19(12-18-10-11-21(29-18)15-6-8-16(24)9-7-15)22(27)26(17-4-2-3-5-17)23(28)20(14)13-25/h6-12,17H,2-5H2,1H3/b19-12+
• InChIKey: IRRXWDLRNWQVDK-XDHOZWIPSA-N
• XLogP: 5.24
• TPSA: 74.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.32
LogP ≤ 5	5.24
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-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112234) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is IRRXWDLRNWQVDK-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-14-19(12-18-10-11-21(29-18)15-6-8-16(24)9-7-15)22(27)26(17-4-2-3-5-17)23(28)20(14)13-25/h6-12,17H,2-5H2,1H3/b19-12+.

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 451.32 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-cyclopentyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).