(4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C26H18F3NO4 — CID 108601589

About (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108601589) has the molecular formula C26H18F3NO4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108601589
• Molecular Formula: C26H18F3NO4
• Molecular Weight: 465.43 g/mol
• Exact Mass: 465.12
• IUPAC Name: (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4cc(F)ccc4F)C3c3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C26H18F3NO4/c1-13-10-16-11-15(4-9-21(16)34-13)24(31)22-23(14-2-5-17(27)6-3-14)30(26(33)25(22)32)20-12-18(28)7-8-19(20)29/h2-9,11-13,23,31H,10H2,1H3/b24-22-
• InChIKey: RXQFANBJKINDTQ-GYHWCHFESA-N
• XLogP: 5.05
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 108601589) is (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4cc(F)ccc4F)C3c3ccc(F)cc3)ccc2O1.

What is the InChIKey of (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is RXQFANBJKINDTQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H18F3NO4/c1-13-10-16-11-15(4-9-21(16)34-13)24(31)22-23(14-2-5-17(27)6-3-14)30(26(33)25(22)32)20-12-18(28)7-8-19(20)29/h2-9,11-13,23,31H,10H2,1H3/b24-22-.

What are the key properties of (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 465.43 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,5-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108601589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).