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

C29H28N2O4 — CID 108683795

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

N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108683795) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108683795
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C29H28N2O4/c1-4-19-9-13-21(14-10-19)26-25(27(33)22-15-11-20(5-2)12-16-22)28(34)29(35)31(26)24-8-6-7-23(17-24)30-18(3)32/h6-17,26,33H,4-5H2,1-3H3,(H,30,32)/b27-25+
• InChIKey: WQSDUTDHFCRYPQ-IMVLJIQESA-N
• XLogP: 5.40
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.40
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 N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108683795) is N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(CC)cc2)cc1.

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

The InChIKey is WQSDUTDHFCRYPQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28N2O4/c1-4-19-9-13-21(14-10-19)26-25(27(33)22-15-11-20(5-2)12-16-22)28(34)29(35)31(26)24-8-6-7-23(17-24)30-18(3)32/h6-17,26,33H,4-5H2,1-3H3,(H,30,32)/b27-25+.

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

N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 468.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108683795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).