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

C26H23Cl2N3O4 — CID 98362706

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

(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98362706) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-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-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98362706
• Molecular Formula: C26H23Cl2N3O4
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.11
• IUPAC Name: (4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-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]3c3ccc(Cl)c(Cl)c3)ccc2O1
• InChI: InChI=1S/C26H23Cl2N3O4/c1-15-11-18-12-17(4-6-21(18)35-15)24(32)22-23(16-3-5-19(27)20(28)13-16)31(26(34)25(22)33)9-2-8-30-10-7-29-14-30/h3-7,10,12-15,23,32H,2,8-9,11H2,1H3/b24-22+/t15-,23-/m0/s1
• InChIKey: XBCYGHQJRDOKSI-JEFHYQBXSA-N
• XLogP: 5.03
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	5.03
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-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-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-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 98362706) is (4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-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-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-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-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-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]3c3ccc(Cl)c(Cl)c3)ccc2O1.

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

The InChIKey is XBCYGHQJRDOKSI-JEFHYQBXSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-15-11-18-12-17(4-6-21(18)35-15)24(32)22-23(16-3-5-19(27)20(28)13-16)31(26(34)25(22)33)9-2-8-30-10-7-29-14-30/h3-7,10,12-15,23,32H,2,8-9,11H2,1H3/b24-22+/t15-,23-/m0/s1.

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

(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 512.39 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98362706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).