4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C25H18N2O5 — CID 108655531

About 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108655531) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108655531
• Molecular Formula: C25H18N2O5
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.12
• IUPAC Name: 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(C#N)cc4)C3c3ccco3)ccc2O1
• InChI: InChI=1S/C25H18N2O5/c1-14-11-17-12-16(6-9-19(17)32-14)23(28)21-22(20-3-2-10-31-20)27(25(30)24(21)29)18-7-4-15(13-26)5-8-18/h2-10,12,14,22,28H,11H2,1H3/b23-21-
• InChIKey: FJQUSCXGEHFFGQ-LNVKXUELSA-N
• XLogP: 4.10
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108655531) is 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(C#N)cc4)C3c3ccco3)ccc2O1.

What is the InChIKey of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The InChIKey is FJQUSCXGEHFFGQ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-14-11-17-12-16(6-9-19(17)32-14)23(28)21-22(20-3-2-10-31-20)27(25(30)24(21)29)18-7-4-15(13-26)5-8-18/h2-10,12,14,22,28H,11H2,1H3/b23-21-.

What are the key properties of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 426.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108655531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).