(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

C27H21Cl2FN4O4 — CID 108707588

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108707588) has the molecular formula C27H21Cl2FN4O4 and a molecular weight of 555.39 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108707588
• Molecular Formula: C27H21Cl2FN4O4
• Molecular Weight: 555.39 g/mol
• Exact Mass: 554.09
• IUPAC Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(N(C)C)cc2)cc1Cl
• InChI: InChI=1S/C27H21Cl2FN4O4/c1-33(2)16-7-4-13(5-8-16)22-21(23(35)14-10-17(28)25(38-3)18(29)11-14)24(36)26(37)34(22)27-31-19-9-6-15(30)12-20(19)32-27/h4-12,22,35H,1-3H3,(H,31,32)/b23-21+
• InChIKey: WZQCKLWGXNTXNZ-XTQSDGFTSA-N
• XLogP: 5.71
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	5.71
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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108707588) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(N(C)C)cc2)cc1Cl.

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

The InChIKey is WZQCKLWGXNTXNZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O4/c1-33(2)16-7-4-13(5-8-16)22-21(23(35)14-10-17(28)25(38-3)18(29)11-14)24(36)26(37)34(22)27-31-19-9-6-15(30)12-20(19)32-27/h4-12,22,35H,1-3H3,(H,31,32)/b23-21+.

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 555.39 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108707588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).