(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C32H33N3O5 — CID 108700151

About (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700151) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108700151
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2c2nc3cc(C)c(C)cc3[nH]2)c1
• InChI: InChI=1S/C32H33N3O5/c1-16(2)22-15-23(19(5)13-26(22)40-7)29(36)27-28(20-9-8-10-21(14-20)39-6)35(31(38)30(27)37)32-33-24-11-17(3)18(4)12-25(24)34-32/h8-16,28,36H,1-7H3,(H,33,34)/b29-27+
• InChIKey: QNEMGNLIPNFPSA-ORIPQNMZSA-N
• XLogP: 6.26
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	6.26
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)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108700151) is (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2c2nc3cc(C)c(C)cc3[nH]2)c1.

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

The InChIKey is QNEMGNLIPNFPSA-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-16(2)22-15-23(19(5)13-26(22)40-7)29(36)27-28(20-9-8-10-21(14-20)39-6)35(31(38)30(27)37)32-33-24-11-17(3)18(4)12-25(24)34-32/h8-16,28,36H,1-7H3,(H,33,34)/b29-27+.

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

(4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 539.63 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).