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

C25H20FNO4S — CID 108641860

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

(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108641860) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108641860
• Molecular Formula: C25H20FNO4S
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.11
• IUPAC Name: (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4cccs4)C3c3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C25H20FNO4S/c1-14-11-17-12-16(6-9-20(17)31-14)23(28)21-22(15-4-7-18(26)8-5-15)27(25(30)24(21)29)13-19-3-2-10-32-19/h2-10,12,14,22,28H,11,13H2,1H3/b23-21-
• InChIKey: NZXDIQHLALMCDO-LNVKXUELSA-N
• XLogP: 4.83
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	4.83
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 (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108641860) is (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4cccs4)C3c3ccc(F)cc3)ccc2O1.

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

The InChIKey is NZXDIQHLALMCDO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-14-11-17-12-16(6-9-20(17)31-14)23(28)21-22(15-4-7-18(26)8-5-15)27(25(30)24(21)29)13-19-3-2-10-32-19/h2-10,12,14,22,28H,11,13H2,1H3/b23-21-.

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

(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 449.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108641860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).