4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C28H31ClN3O4+ — CID 3936373

About 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 3936373) has the molecular formula C28H31ClN3O4+ and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3936373
• Molecular Formula: C28H31ClN3O4+
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(C(C)C)cc2)cc1Cl
• InChI: InChI=1S/C28H30ClN3O4/c1-4-36-23-11-10-21(16-22(23)29)26(33)24-25(20-8-6-19(7-9-20)18(2)3)32(28(35)27(24)34)14-5-13-31-15-12-30-17-31/h6-12,15-18,25H,4-5,13-14H2,1-3H3,(H,33,34)/p+1
• InChIKey: SOYNESDWRFIHOT-UHFFFAOYSA-O
• XLogP: 4.99
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 3936373) is 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(C(C)C)cc2)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is SOYNESDWRFIHOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30ClN3O4/c1-4-36-23-11-10-21(16-22(23)29)26(33)24-25(20-8-6-19(7-9-20)18(2)3)32(28(35)27(24)34)14-5-13-31-15-12-30-17-31/h6-12,15-18,25H,4-5,13-14H2,1-3H3,(H,33,34)/p+1.

What are the key properties of 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 509.03 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3936373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).