4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

C27H29ClN3O5+ — CID 5128315

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (PubChem CID 5128315) has the molecular formula C27H29ClN3O5+ and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• PubChem CID: 5128315
• Molecular Formula: C27H29ClN3O5+
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.18
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC
• InChI: InChI=1S/C27H28ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24H,3-5,13-14H2,1-2H3,(H,32,33)/p+1
• InChIKey: JRBIPFQOWUEQBO-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.26
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione (CID 5128315) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC.

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

The InChIKey is JRBIPFQOWUEQBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28ClN3O5/c1-3-35-21-11-8-19(16-22(21)36-4-2)24-23(25(32)18-6-9-20(28)10-7-18)26(33)27(34)31(24)14-5-13-30-15-12-29-17-30/h6-12,15-17,24H,3-5,13-14H2,1-2H3,(H,32,33)/p+1.

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

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione has a molecular weight of 511.00 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5128315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).