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

C26H24BrN3O4 — CID 98323264

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

(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98323264) has the molecular formula C26H24BrN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98323264
• Molecular Formula: C26H24BrN3O4
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.10
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Br)c3)ccc2O1
• InChI: InChI=1S/C26H24BrN3O4/c1-16-12-19-13-18(6-7-21(19)34-16)24(31)22-23(17-4-2-5-20(27)14-17)30(26(33)25(22)32)10-3-9-29-11-8-28-15-29/h2,4-8,11,13-16,23,31H,3,9-10,12H2,1H3/b24-22+/t16-,23+/m1/s1
• InChIKey: BUPVPGAMGRWYIB-KZVIGXRYSA-N
• XLogP: 4.48
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	4.48
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,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 98323264) is (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Br)c3)ccc2O1.

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

The InChIKey is BUPVPGAMGRWYIB-KZVIGXRYSA-N. The full InChI is InChI=1S/C26H24BrN3O4/c1-16-12-19-13-18(6-7-21(19)34-16)24(31)22-23(17-4-2-5-20(27)14-17)30(26(33)25(22)32)10-3-9-29-11-8-28-15-29/h2,4-8,11,13-16,23,31H,3,9-10,12H2,1H3/b24-22+/t16-,23+/m1/s1.

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

(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 522.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98323264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).