(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C30H29ClN4O4 — CID 108707555

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108707555) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108707555
• Molecular Formula: C30H29ClN4O4
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.19
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3[nH]2)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H29ClN4O4/c1-15-11-20(28(39-6)21(31)12-15)26(36)24-25(18-7-9-19(10-8-18)34(4)5)35(29(38)27(24)37)30-32-22-13-16(2)17(3)14-23(22)33-30/h7-14,25,36H,1-6H3,(H,32,33)/b26-24+
• InChIKey: AYZTUSHBQQCQQS-SHHOIMCASA-N
• XLogP: 5.84
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.84
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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108707555) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(C)c(C)cc3[nH]2)C1c1ccc(N(C)C)cc1.

What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is AYZTUSHBQQCQQS-SHHOIMCASA-N. The full InChI is InChI=1S/C30H29ClN4O4/c1-15-11-20(28(39-6)21(31)12-15)26(36)24-25(18-7-9-19(10-8-18)34(4)5)35(29(38)27(24)37)30-32-22-13-16(2)17(3)14-23(22)33-30/h7-14,25,36H,1-6H3,(H,32,33)/b26-24+.

What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 545.04 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108707555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).