[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C32H33NO6 — CID 108688078

About [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688078) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108688078
• Molecular Formula: C32H33NO6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.23
• IUPAC Name: [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccc(OC(C)=O)c2)cc1
• InChI: InChI=1S/C32H33NO6/c1-5-6-7-15-38-26-13-11-23(12-14-26)30(35)28-29(24-9-8-10-27(19-24)39-22(4)34)33(32(37)31(28)36)25-17-20(2)16-21(3)18-25/h8-14,16-19,29,35H,5-7,15H2,1-4H3/b30-28+
• InChIKey: NPIBBSUHPUTTSR-SJCQXOIGSA-N
• XLogP: 6.42
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688078) is [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2cccc(OC(C)=O)c2)cc1.

What is the InChIKey of [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The InChIKey is NPIBBSUHPUTTSR-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H33NO6/c1-5-6-7-15-38-26-13-11-23(12-14-26)30(35)28-29(24-9-8-10-27(19-24)39-22(4)34)33(32(37)31(28)36)25-17-20(2)16-21(3)18-25/h8-14,16-19,29,35H,5-7,15H2,1-4H3/b30-28+.

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

[3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 527.62 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3E)-1-(3,5-dimethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).