N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C26H21BrN2O5 — CID 108666106

About N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108666106) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108666106
• Molecular Formula: C26H21BrN2O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.06
• IUPAC Name: N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1
• InChI: InChI=1S/C26H21BrN2O5/c1-15(30)28-19-4-3-5-20(14-19)29-23(16-8-12-21(34-2)13-9-16)22(25(32)26(29)33)24(31)17-6-10-18(27)11-7-17/h3-14,23,31H,1-2H3,(H,28,30)/b24-22+
• InChIKey: YKXJSWURMHKTNW-ZNTNEXAZSA-N
• XLogP: 5.04
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108666106) is N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1.

What is the InChIKey of N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is YKXJSWURMHKTNW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-15(30)28-19-4-3-5-20(14-19)29-23(16-8-12-21(34-2)13-9-16)22(25(32)26(29)33)24(31)17-6-10-18(27)11-7-17/h3-14,23,31H,1-2H3,(H,28,30)/b24-22+.

What are the key properties of N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 521.37 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108666106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).