(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C25H18ClFN2O5 — CID 108683205

About (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108683205) has the molecular formula C25H18ClFN2O5 and a molecular weight of 480.88 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108683205
• Molecular Formula: C25H18ClFN2O5
• Molecular Weight: 480.88 g/mol
• Exact Mass: 480.09
• IUPAC Name: (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C25H18ClFN2O5/c1-2-14-3-5-15(6-4-14)22-21(23(30)16-7-9-17(10-8-16)29(33)34)24(31)25(32)28(22)18-11-12-20(27)19(26)13-18/h3-13,22,30H,2H2,1H3/b23-21+
• InChIKey: ROEDWMHXKQKDPR-XTQSDGFTSA-N
• XLogP: 5.58
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.88
LogP ≤ 5	5.58
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108683205) is (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is ROEDWMHXKQKDPR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18ClFN2O5/c1-2-14-3-5-15(6-4-14)22-21(23(30)16-7-9-17(10-8-16)29(33)34)24(31)25(32)28(22)18-11-12-20(27)19(26)13-18/h3-13,22,30H,2H2,1H3/b23-21+.

What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 480.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108683205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).