(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C24H17Cl3FNO6 — CID 108609364

About (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609364) has the molecular formula C24H17Cl3FNO6 and a molecular weight of 540.76 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108609364
• Molecular Formula: C24H17Cl3FNO6
• Molecular Weight: 540.76 g/mol
• Exact Mass: 539.01
• IUPAC Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(C)o2)c(OC)c1Cl
• InChI: InChI=1S/C24H17Cl3FNO6/c1-10-4-7-16(35-10)19-17(20(30)12-9-14(26)23(34-3)18(27)22(12)33-2)21(31)24(32)29(19)11-5-6-15(28)13(25)8-11/h4-9,19,30H,1-3H3/b20-17+
• InChIKey: FKBLANVIIQQYHU-LVZFUZTISA-N
• XLogP: 6.33
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609364) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(C)o2)c(OC)c1Cl.

What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is FKBLANVIIQQYHU-LVZFUZTISA-N. The full InChI is InChI=1S/C24H17Cl3FNO6/c1-10-4-7-16(35-10)19-17(20(30)12-9-14(26)23(34-3)18(27)22(12)33-2)21(31)24(32)29(19)11-5-6-15(28)13(25)8-11/h4-9,19,30H,1-3H3/b20-17+.

What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 540.76 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).