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

C26H19N3O5 — CID 19111808

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

(5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111808) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19111808
• Molecular Formula: C26H19N3O5
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.13
• IUPAC Name: (5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C(C)c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C26H19N3O5/c1-16-21(14-19-12-13-24(34-19)20-10-6-7-11-23(20)29(32)33)25(30)28(26(31)22(16)15-27)17(2)18-8-4-3-5-9-18/h3-14,17H,1-2H3/b21-14+
• InChIKey: OCDHYSOJGHKSBK-KGENOOAVSA-N
• XLogP: 5.21
• TPSA: 117.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	5.21
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)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 19111808) is (5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C(C)c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.

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

The InChIKey is OCDHYSOJGHKSBK-KGENOOAVSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-16-21(14-19-12-13-24(34-19)20-10-6-7-11-23(20)29(32)33)25(30)28(26(31)22(16)15-27)17(2)18-8-4-3-5-9-18/h3-14,17H,1-2H3/b21-14+.

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

(5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 453.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).