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

C28H23NO7 — CID 108689143

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

4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108689143) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• PubChem CID: 108689143
• Molecular Formula: C28H23NO7
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.15
• IUPAC Name: 4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C28H23NO7/c1-35-21-9-6-17(7-10-21)24-23(25(30)20-8-11-22-19(14-20)12-13-36-22)26(31)27(32)29(24)15-16-2-4-18(5-3-16)28(33)34/h2-11,14,24,30H,12-13,15H2,1H3,(H,33,34)/b25-23-
• InChIKey: WALNHVBEDSVFIN-BZZOAKBMSA-N
• XLogP: 3.95
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.95
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)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108689143) is 4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1.

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

The InChIKey is WALNHVBEDSVFIN-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H23NO7/c1-35-21-9-6-17(7-10-21)24-23(25(30)20-8-11-22-19(14-20)12-13-36-22)26(31)27(32)29(24)15-16-2-4-18(5-3-16)28(33)34/h2-11,14,24,30H,12-13,15H2,1H3,(H,33,34)/b25-23-.

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

4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108689143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).