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

C26H19BrN2O3 — CID 19112657

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112657) has the molecular formula C26H19BrN2O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112657
• Molecular Formula: C26H19BrN2O3
• Molecular Weight: 487.35 g/mol
• Exact Mass: 486.06
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C26H19BrN2O3/c1-16-3-5-18(6-4-16)15-29-25(30)22(17(2)23(14-28)26(29)31)13-21-11-12-24(32-21)19-7-9-20(27)10-8-19/h3-13H,15H2,1-2H3/b22-13+
• InChIKey: YEXCAIXHRLZGCW-LPYMAVHISA-N
• XLogP: 5.81
• TPSA: 74.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.35
LogP ≤ 5	5.81
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]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (CID 19112657) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is YEXCAIXHRLZGCW-LPYMAVHISA-N. The full InChI is InChI=1S/C26H19BrN2O3/c1-16-3-5-18(6-4-16)15-29-25(30)22(17(2)23(14-28)26(29)31)13-21-11-12-24(32-21)19-7-9-20(27)10-8-19/h3-13H,15H2,1-2H3/b22-13+.

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 487.35 g/mol, XLogP of 5.81, 4 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]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).