(4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C27H29BrN2O5 — CID 6132817

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

(4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6132817) has the molecular formula C27H29BrN2O5 and a molecular weight of 541.44 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6132817
• Molecular Formula: C27H29BrN2O5
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.13
• IUPAC Name: (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)C3c3cccc(Br)c3)ccc2O1
• InChI: InChI=1S/C27H29BrN2O5/c1-17-14-20-15-19(6-7-22(20)35-17)25(31)23-24(18-4-2-5-21(28)16-18)30(27(33)26(23)32)9-3-8-29-10-12-34-13-11-29/h2,4-7,15-17,24,31H,3,8-14H2,1H3/b25-23+
• InChIKey: BUNGQHJLFRQBBR-WJTDDFOZSA-N
• XLogP: 3.92
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	3.92
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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6132817) is (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN4CCOCC4)C3c3cccc(Br)c3)ccc2O1.

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

The InChIKey is BUNGQHJLFRQBBR-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H29BrN2O5/c1-17-14-20-15-19(6-7-22(20)35-17)25(31)23-24(18-4-2-5-21(28)16-18)30(27(33)26(23)32)9-3-8-29-10-12-34-13-11-29/h2,4-7,15-17,24,31H,3,8-14H2,1H3/b25-23+.

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

(4E)-5-(3-bromophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 541.44 g/mol, XLogP of 3.92, 6 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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6132817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).