5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C29H33N3O5 — CID 3412622

About 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3412622) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3412622
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC
• InChI: InChI=1S/C29H33N3O5/c1-4-17-37-23-12-11-22(18-24(23)36-5-2)26-25(27(33)21-9-7-20(3)8-10-21)28(34)29(35)32(26)15-6-14-31-16-13-30-19-31/h7-13,16,18-19,26,33H,4-6,14-15,17H2,1-3H3
• InChIKey: IOTXCZMVBCZMKZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 3412622) is 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC.

What is the InChIKey of 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is IOTXCZMVBCZMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-4-17-37-23-12-11-22(18-24(23)36-5-2)26-25(27(33)21-9-7-20(3)8-10-21)28(34)29(35)32(26)15-6-14-31-16-13-30-19-31/h7-13,16,18-19,26,33H,4-6,14-15,17H2,1-3H3.

What are the key properties of 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 503.60 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3412622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).