3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid

C25H18BrNO5 — CID 98166284

About 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid

3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 98166284) has the molecular formula C25H18BrNO5 and a molecular weight of 492.33 g/mol. Its IUPAC name is 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
• PubChem CID: 98166284
• Molecular Formula: C25H18BrNO5
• Molecular Weight: 492.33 g/mol
• Exact Mass: 491.04
• IUPAC Name: 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
• SMILES: Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C25H18BrNO5/c1-14-5-7-16(8-6-14)22(28)20-21(15-9-11-18(26)12-10-15)27(24(30)23(20)29)19-4-2-3-17(13-19)25(31)32/h2-13,21,28H,1H3,(H,31,32)/b22-20+/t21-/m1/s1
• InChIKey: XXOVQKBRZKGORG-JBCNATCCSA-N
• XLogP: 5.08
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.33
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?

The IUPAC name of 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (CID 98166284) is 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.

What is the SMILES notation for 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?

The canonical SMILES for 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(Br)cc2)cc1.

What is the InChIKey of 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?

The InChIKey is XXOVQKBRZKGORG-JBCNATCCSA-N. The full InChI is InChI=1S/C25H18BrNO5/c1-14-5-7-16(8-6-14)22(28)20-21(15-9-11-18(26)12-10-15)27(24(30)23(20)29)19-4-2-3-17(13-19)25(31)32/h2-13,21,28H,1H3,(H,31,32)/b22-20+/t21-/m1/s1.

What are the key properties of 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?

3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 492.33 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 98166284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).