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

C30H22N2O3 — CID 50886035

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

(5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 50886035) has the molecular formula C30H22N2O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is (5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 50886035
• Molecular Formula: C30H22N2O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.16
• IUPAC Name: (5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc3ccccc23)o1
• InChI: InChI=1S/C30H22N2O3/c1-20-26(29(33)32(30(34)27(20)19-31)17-16-21-8-3-2-4-9-21)18-23-14-15-28(35-23)25-13-7-11-22-10-5-6-12-24(22)25/h2-15,18H,16-17H2,1H3/b26-18+
• InChIKey: RSDVSLPGRIVDED-NLRVBDNBSA-N
• XLogP: 5.93
• TPSA: 74.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.93
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)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 50886035) is (5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1ccc(-c2cccc3ccccc23)o1.

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

The InChIKey is RSDVSLPGRIVDED-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H22N2O3/c1-20-26(29(33)32(30(34)27(20)19-31)17-16-21-8-3-2-4-9-21)18-23-14-15-28(35-23)25-13-7-11-22-10-5-6-12-24(22)25/h2-15,18H,16-17H2,1H3/b26-18+.

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

(5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 50886035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).