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

C28H25FN4O5 — CID 108707584

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

(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108707584) has the molecular formula C28H25FN4O5 and a molecular weight of 516.53 g/mol. Its IUPAC name is (4E)-4-[(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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108707584
• Molecular Formula: C28H25FN4O5
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.18
• IUPAC Name: (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(N(C)C)cc2)c(OC)c1
• InChI: InChI=1S/C28H25FN4O5/c1-32(2)17-8-5-15(6-9-17)24-23(25(34)19-11-10-18(37-3)14-22(19)38-4)26(35)27(36)33(24)28-30-20-12-7-16(29)13-21(20)31-28/h5-14,24,34H,1-4H3,(H,30,31)/b25-23+
• InChIKey: RXCKZYLVRAXAGH-WJTDDFOZSA-N
• XLogP: 4.41
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	4.41
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-[(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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione (CID 108707584) is (4E)-4-[(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-[(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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4[nH]3)C2c2ccc(N(C)C)cc2)c(OC)c1.

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

The InChIKey is RXCKZYLVRAXAGH-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25FN4O5/c1-32(2)17-8-5-15(6-9-17)24-23(25(34)19-11-10-18(37-3)14-22(19)38-4)26(35)27(36)33(24)28-30-20-12-7-16(29)13-21(20)31-28/h5-14,24,34H,1-4H3,(H,30,31)/b25-23+.

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

(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 516.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108707584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).