(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C24H18ClF2NO5 — CID 108659689

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108659689) has the molecular formula C24H18ClF2NO5 and a molecular weight of 473.86 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108659689
• Molecular Formula: C24H18ClF2NO5
• Molecular Weight: 473.86 g/mol
• Exact Mass: 473.08
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)cc2F)C1c1ccc(C)o1
• InChI: InChI=1S/C24H18ClF2NO5/c1-11-8-14(23(32-3)15(25)9-11)21(29)19-20(18-7-4-12(2)33-18)28(24(31)22(19)30)17-6-5-13(26)10-16(17)27/h4-10,20,29H,1-3H3/b21-19+
• InChIKey: HGNAUTBIRMTQKJ-XUTLUUPISA-N
• XLogP: 5.46
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.86
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108659689) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)cc2F)C1c1ccc(C)o1.

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

The InChIKey is HGNAUTBIRMTQKJ-XUTLUUPISA-N. The full InChI is InChI=1S/C24H18ClF2NO5/c1-11-8-14(23(32-3)15(25)9-11)21(29)19-20(18-7-4-12(2)33-18)28(24(31)22(19)30)17-6-5-13(26)10-16(17)27/h4-10,20,29H,1-3H3/b21-19+.

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 473.86 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108659689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).