(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C26H18BrN3O5 — CID 50884409

About (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile

(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 50884409) has the molecular formula C26H18BrN3O5 and a molecular weight of 532.35 g/mol. Its IUPAC name is (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 50884409
• Molecular Formula: C26H18BrN3O5
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.04
• IUPAC Name: (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
• InChI: InChI=1S/C26H18BrN3O5/c1-16-21(14-19-8-10-24(35-19)20-9-7-18(30(33)34)13-23(20)27)25(31)29(26(32)22(16)15-28)12-11-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3/b21-14+
• InChIKey: LBDXXLGVTLFELX-KGENOOAVSA-N
• XLogP: 5.45
• TPSA: 117.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	5.45
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 50884409) is (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.

What is the InChIKey of (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The InChIKey is LBDXXLGVTLFELX-KGENOOAVSA-N. The full InChI is InChI=1S/C26H18BrN3O5/c1-16-21(14-19-8-10-24(35-19)20-9-7-18(30(33)34)13-23(20)27)25(31)29(26(32)22(16)15-28)12-11-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3/b21-14+.

What are the key properties of (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 532.35 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 50884409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).