(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C30H27N3O6 — CID 108705124

About (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108705124) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108705124
• Molecular Formula: C30H27N3O6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.19
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccccc3[nH]2)ccc1OC
• InChI: InChI=1S/C30H27N3O6/c1-4-38-24-15-17(9-12-23(24)37-3)26-25(27(34)18-10-11-22-19(14-18)13-16(2)39-22)28(35)29(36)33(26)30-31-20-7-5-6-8-21(20)32-30/h5-12,14-16,26,34H,4,13H2,1-3H3,(H,31,32)/b27-25+
• InChIKey: MTSZQSKUUCKACF-IMVLJIQESA-N
• XLogP: 4.92
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 108705124) is (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccccc3[nH]2)ccc1OC.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is MTSZQSKUUCKACF-IMVLJIQESA-N. The full InChI is InChI=1S/C30H27N3O6/c1-4-38-24-15-17(9-12-23(24)37-3)26-25(27(34)18-10-11-22-19(14-18)13-16(2)39-22)28(35)29(36)33(26)30-31-20-7-5-6-8-21(20)32-30/h5-12,14-16,26,34H,4,13H2,1-3H3,(H,31,32)/b27-25+.

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

(4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 525.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).