(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C30H27Cl2N3O4 — CID 108719913

About (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108719913) has the molecular formula C30H27Cl2N3O4 and a molecular weight of 564.47 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108719913
• Molecular Formula: C30H27Cl2N3O4
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.14
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C)cc3[nH]2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H27Cl2N3O4/c1-15-6-11-21-22(12-15)34-29(33-21)35-24(16-7-9-17(10-8-16)30(2,3)4)23(26(37)28(35)38)25(36)19-13-18(31)14-20(32)27(19)39-5/h6-14,24,36H,1-5H3,(H,33,34)/b25-23+
• InChIKey: AYEPOIMLQTYWTP-WJTDDFOZSA-N
• XLogP: 7.11
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108719913) is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C)cc3[nH]2)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is AYEPOIMLQTYWTP-WJTDDFOZSA-N. The full InChI is InChI=1S/C30H27Cl2N3O4/c1-15-6-11-21-22(12-15)34-29(33-21)35-24(16-7-9-17(10-8-16)30(2,3)4)23(26(37)28(35)38)25(36)19-13-18(31)14-20(32)27(19)39-5/h6-14,24,36H,1-5H3,(H,33,34)/b25-23+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 564.47 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108719913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).