N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide

C26H27BrN2O4 — CID 23915120

About N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide (PubChem CID 23915120) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide
• PubChem CID: 23915120
• Molecular Formula: C26H27BrN2O4
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.12
• IUPAC Name: N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide
• SMILES: O=C1CC(N(CCC2=CCCCC2)C(=O)COc2ccccc2)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C26H27BrN2O4/c27-20-11-13-21(14-12-20)29-24(30)17-23(26(29)32)28(16-15-19-7-3-1-4-8-19)25(31)18-33-22-9-5-2-6-10-22/h2,5-7,9-14,23H,1,3-4,8,15-18H2
• InChIKey: UWUCYDIRQDAQNO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide (CID 23915120) is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide is O=C1CC(N(CCC2=CCCCC2)C(=O)COc2ccccc2)C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide?

The InChIKey is UWUCYDIRQDAQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c27-20-11-13-21(14-12-20)29-24(30)17-23(26(29)32)28(16-15-19-7-3-1-4-8-19)25(31)18-33-22-9-5-2-6-10-22/h2,5-7,9-14,23H,1,3-4,8,15-18H2.

What are the key properties of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide?

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide has a molecular weight of 511.42 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 23915120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).