(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C31H31BrN2O5 — CID 18811813

About (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 18811813) has the molecular formula C31H31BrN2O5 and a molecular weight of 591.50 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 18811813
• Molecular Formula: C31H31BrN2O5
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.14
• IUPAC Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(Br)c2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H31BrN2O5/c32-25-9-4-8-24(20-25)28-27(30(36)31(37)34(28)15-5-14-33-16-18-38-19-17-33)29(35)23-10-12-26(13-11-23)39-21-22-6-2-1-3-7-22/h1-4,6-13,20,28,35H,5,14-19,21H2/b29-27+
• InChIKey: BZBURKORWRCWLM-ORIPQNMZSA-N
• XLogP: 5.17
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	5.17
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 18811813) is (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(Br)c2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is BZBURKORWRCWLM-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H31BrN2O5/c32-25-9-4-8-24(20-25)28-27(30(36)31(37)34(28)15-5-14-33-16-18-38-19-17-33)29(35)23-10-12-26(13-11-23)39-21-22-6-2-1-3-7-22/h1-4,6-13,20,28,35H,5,14-19,21H2/b29-27+.

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

(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 591.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).