ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C26H20BrNO6 — CID 108681987

About ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108681987) has the molecular formula C26H20BrNO6 and a molecular weight of 522.35 g/mol. Its IUPAC name is ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108681987
• Molecular Formula: C26H20BrNO6
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.05
• IUPAC Name: ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C26H20BrNO6/c1-2-34-26(33)16-8-12-19(13-9-16)28-22(17-4-3-5-20(29)14-17)21(24(31)25(28)32)23(30)15-6-10-18(27)11-7-15/h3-14,22,29-30H,2H2,1H3/b23-21+
• InChIKey: JOFQOUHHGNBSGS-XTQSDGFTSA-N
• XLogP: 4.96
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	4.96
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 ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108681987) is ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccc(O)c2)cc1.

What is the InChIKey of ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is JOFQOUHHGNBSGS-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20BrNO6/c1-2-34-26(33)16-8-12-19(13-9-16)28-22(17-4-3-5-20(29)14-17)21(24(31)25(28)32)23(30)15-6-10-18(27)11-7-15/h3-14,22,29-30H,2H2,1H3/b23-21+.

What are the key properties of ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 522.35 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108681987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).