(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C27H25N3O5 — CID 108609946

About (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609946) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108609946
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC(C)C)cc4)C3c3ccc(C)o3)[nH]c2c1
• InChI: InChI=1S/C27H25N3O5/c1-14(2)34-18-9-7-17(8-10-18)24(31)22-23(21-12-6-16(4)35-21)30(26(33)25(22)32)27-28-19-11-5-15(3)13-20(19)29-27/h5-14,23,31H,1-4H3,(H,28,29)/b24-22+
• InChIKey: VVBZOGKUQKQEKI-ZNTNEXAZSA-N
• XLogP: 5.19
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609946) is (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC(C)C)cc4)C3c3ccc(C)o3)[nH]c2c1.

What is the InChIKey of (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is VVBZOGKUQKQEKI-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-14(2)34-18-9-7-17(8-10-18)24(31)22-23(21-12-6-16(4)35-21)30(26(33)25(22)32)27-28-19-11-5-15(3)13-20(19)29-27/h5-14,23,31H,1-4H3,(H,28,29)/b24-22+.

What are the key properties of (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 471.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).