(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C28H32Cl2N2O5 — CID 18811895

About (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 18811895) has the molecular formula C28H32Cl2N2O5 and a molecular weight of 547.48 g/mol. Its IUPAC name is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 18811895
• Molecular Formula: C28H32Cl2N2O5
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.17
• IUPAC Name: (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C28H32Cl2N2O5/c1-2-3-15-37-21-8-5-19(6-9-21)26(33)24-25(22-10-7-20(29)18-23(22)30)32(28(35)27(24)34)12-4-11-31-13-16-36-17-14-31/h5-10,18,25,33H,2-4,11-17H2,1H3/b26-24+
• InChIKey: YCCJKFDPXLZTBN-SHHOIMCASA-N
• XLogP: 5.32
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	5.32
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 18811895) is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is YCCJKFDPXLZTBN-SHHOIMCASA-N. The full InChI is InChI=1S/C28H32Cl2N2O5/c1-2-3-15-37-21-8-5-19(6-9-21)26(33)24-25(22-10-7-20(29)18-23(22)30)32(28(35)27(24)34)12-4-11-31-13-16-36-17-14-31/h5-10,18,25,33H,2-4,11-17H2,1H3/b26-24+.

What are the key properties of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 547.48 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).