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

C33H36N4O4 — CID 108707489

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

(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108707489) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108707489
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccc(N(C)C)cc2)cc1C(C)C
• InChI: InChI=1S/C33H36N4O4/c1-17(2)23-16-24(20(5)15-27(23)41-8)30(38)28-29(21-9-11-22(12-10-21)36(6)7)37(32(40)31(28)39)33-34-25-13-18(3)19(4)14-26(25)35-33/h9-17,29,38H,1-8H3,(H,34,35)/b30-28+
• InChIKey: CAHSXGPROLOHEL-SJCQXOIGSA-N
• XLogP: 6.31
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.31
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)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108707489) is (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccc(N(C)C)cc2)cc1C(C)C.

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

The InChIKey is CAHSXGPROLOHEL-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-17(2)23-16-24(20(5)15-27(23)41-8)30(38)28-29(21-9-11-22(12-10-21)36(6)7)37(32(40)31(28)39)33-34-25-13-18(3)19(4)14-26(25)35-33/h9-17,29,38H,1-8H3,(H,34,35)/b30-28+.

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

(4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 552.68 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).