N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C32H34N2O5 — CID 108719038

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

N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108719038) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108719038
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C32H34N2O5/c1-6-17-39-26-12-7-9-22(18-26)29(36)27-28(21-13-15-23(16-14-21)32(3,4)5)34(31(38)30(27)37)25-11-8-10-24(19-25)33-20(2)35/h7-16,18-19,28,36H,6,17H2,1-5H3,(H,33,35)/b29-27+
• InChIKey: FBHNHPDMPQTVKA-ORIPQNMZSA-N
• XLogP: 6.36
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.36
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)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108719038) is N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is FBHNHPDMPQTVKA-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-6-17-39-26-12-7-9-22(18-26)29(36)27-28(21-13-15-23(16-14-21)32(3,4)5)34(31(38)30(27)37)25-11-8-10-24(19-25)33-20(2)35/h7-16,18-19,28,36H,6,17H2,1-5H3,(H,33,35)/b29-27+.

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

N-[3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 526.63 g/mol, XLogP of 6.36, 7 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-tert-butylphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108719038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).