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

C28H23Cl2FN4O5 — CID 108707636

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108707636) has the molecular formula C28H23Cl2FN4O5 and a molecular weight of 585.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-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-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108707636
• Molecular Formula: C28H23Cl2FN4O5
• Molecular Weight: 585.42 g/mol
• Exact Mass: 584.10
• IUPAC Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-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)c(OC)c1Cl
• InChI: InChI=1S/C28H23Cl2FN4O5/c1-34(2)15-8-5-13(6-9-15)22-20(23(36)16-12-17(29)26(40-4)21(30)25(16)39-3)24(37)27(38)35(22)28-32-18-10-7-14(31)11-19(18)33-28/h5-12,22,36H,1-4H3,(H,32,33)/b23-20+
• InChIKey: CQJPZVPMTWHILS-BSYVCWPDSA-N
• XLogP: 5.72
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.42
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-2,4-dimethoxyphenyl)-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-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108707636) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-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-2,4-dimethoxyphenyl)-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-2,4-dimethoxyphenyl)-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)c(OC)c1Cl.

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

The InChIKey is CQJPZVPMTWHILS-BSYVCWPDSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O5/c1-34(2)15-8-5-13(6-9-15)22-20(23(36)16-12-17(29)26(40-4)21(30)25(16)39-3)24(37)27(38)35(22)28-32-18-10-7-14(31)11-19(18)33-28/h5-12,22,36H,1-4H3,(H,32,33)/b23-20+.

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 585.42 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108707636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).