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

C32H34N2O5 — CID 108683822

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

N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108683822) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108683822
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C32H34N2O5/c1-4-6-7-19-39-27-17-15-24(16-18-27)30(36)28-29(23-13-11-22(5-2)12-14-23)34(32(38)31(28)37)26-10-8-9-25(20-26)33-21(3)35/h8-18,20,29,36H,4-7,19H2,1-3H3,(H,33,35)/b30-28+
• InChIKey: KPULMUMPAYMXER-SJCQXOIGSA-N
• XLogP: 6.40
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.40
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': 'Aliphatic_long_chain', '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-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108683822) is N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CCCCCOc1ccc(/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-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is KPULMUMPAYMXER-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-4-6-7-19-39-27-17-15-24(16-18-27)30(36)28-29(23-13-11-22(5-2)12-14-23)34(32(38)31(28)37)26-10-8-9-25(20-26)33-21(3)35/h8-18,20,29,36H,4-7,19H2,1-3H3,(H,33,35)/b30-28+.

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

N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 526.63 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108683822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).