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

C29H31N3O6 — CID 98382611

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

(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98382611) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-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,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98382611
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC
• InChI: InChI=1S/C29H31N3O6/c1-4-37-23-9-6-19(16-24(23)36-3)26-25(27(33)20-7-8-22-21(15-20)14-18(2)38-22)28(34)29(35)32(26)12-5-11-31-13-10-30-17-31/h6-10,13,15-18,26,33H,4-5,11-12,14H2,1-3H3/b27-25+/t18-,26+/m0/s1
• InChIKey: CGULVCMRMYFMFS-IOUQRVAPSA-N
• XLogP: 4.13
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,5R)-5-(4-ethoxy-3-methoxyphenyl)-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,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 98382611) is (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-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,5R)-5-(4-ethoxy-3-methoxyphenyl)-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,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC.

What is the InChIKey of (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-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 CGULVCMRMYFMFS-IOUQRVAPSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-4-37-23-9-6-19(16-24(23)36-3)26-25(27(33)20-7-8-22-21(15-20)14-18(2)38-22)28(34)29(35)32(26)12-5-11-31-13-10-30-17-31/h6-10,13,15-18,26,33H,4-5,11-12,14H2,1-3H3/b27-25+/t18-,26+/m0/s1.

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

(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-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 517.58 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-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 98382611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).