(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C30H37BrN2O6 — CID 6289820

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6289820) has the molecular formula C30H37BrN2O6 and a molecular weight of 601.54 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6289820
• Molecular Formula: C30H37BrN2O6
• Molecular Weight: 601.54 g/mol
• Exact Mass: 600.18
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C30H37BrN2O6/c1-3-4-5-17-39-24-12-9-22(20-25(24)37-2)27-26(28(34)21-7-10-23(31)11-8-21)29(35)30(36)33(27)14-6-13-32-15-18-38-19-16-32/h7-12,20,27,34H,3-6,13-19H2,1-2H3/b28-26+
• InChIKey: VTOZADONUZPTSS-BYCLXTJYSA-N
• XLogP: 5.17
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	5.17
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': '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-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6289820) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

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

The InChIKey is VTOZADONUZPTSS-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H37BrN2O6/c1-3-4-5-17-39-24-12-9-22(20-25(24)37-2)27-26(28(34)21-7-10-23(31)11-8-21)29(35)30(36)33(27)14-6-13-32-15-18-38-19-16-32/h7-12,20,27,34H,3-6,13-19H2,1-2H3/b28-26+.

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

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 601.54 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6289820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).