[4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate

C33H34N2O7 — CID 3474925

About [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate

[4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate (PubChem CID 3474925) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate
• PubChem CID: 3474925
• Molecular Formula: C33H34N2O7
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H34N2O7/c1-22-9-11-23(12-10-22)30(36)28-29(35(32(38)31(28)37)16-6-15-34-17-19-41-20-18-34)25-13-14-26(27(21-25)40-2)42-33(39)24-7-4-3-5-8-24/h3-5,7-14,21,29,36H,6,15-20H2,1-2H3
• InChIKey: WGHSBKAPZZAQCC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate (CID 3474925) is [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate is COc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate?

The InChIKey is WGHSBKAPZZAQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-22-9-11-23(12-10-22)30(36)28-29(35(32(38)31(28)37)16-6-15-34-17-19-41-20-18-34)25-13-14-26(27(21-25)40-2)42-33(39)24-7-4-3-5-8-24/h3-5,7-14,21,29,36H,6,15-20H2,1-2H3.

What are the key properties of [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate?

[4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate has a molecular weight of 570.64 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 3474925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).