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

C26H21NO7 — CID 108607452

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

4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108607452) has the molecular formula C26H21NO7 and a molecular weight of 459.45 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]methyl]benzoic acid.

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]methyl]benzoic acid
• PubChem CID: 108607452
• Molecular Formula: C26H21NO7
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.13
• 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]methyl]benzoic acid
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(C(=O)O)cc4)C3c3ccco3)ccc2O1
• InChI: InChI=1S/C26H21NO7/c1-14-11-18-12-17(8-9-19(18)34-14)23(28)21-22(20-3-2-10-33-20)27(25(30)24(21)29)13-15-4-6-16(7-5-15)26(31)32/h2-10,12,14,22,28H,11,13H2,1H3,(H,31,32)/b23-21-
• InChIKey: UESVNFFIPLTGBY-LNVKXUELSA-N
• XLogP: 3.92
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
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]methyl]benzoic acid?

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]methyl]benzoic acid (CID 108607452) is 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

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]methyl]benzoic acid?

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]methyl]benzoic acid is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(C(=O)O)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]methyl]benzoic acid?

The InChIKey is UESVNFFIPLTGBY-LNVKXUELSA-N. The full InChI is InChI=1S/C26H21NO7/c1-14-11-18-12-17(8-9-19(18)34-14)23(28)21-22(20-3-2-10-33-20)27(25(30)24(21)29)13-15-4-6-16(7-5-15)26(31)32/h2-10,12,14,22,28H,11,13H2,1H3,(H,31,32)/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]methyl]benzoic acid?

4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 459.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 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]methyl]benzoic acid is sourced from PubChem (CID 108607452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).