(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C26H20Cl2FNO4 — CID 108679193

About (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108679193) has the molecular formula C26H20Cl2FNO4 and a molecular weight of 500.35 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108679193
• Molecular Formula: C26H20Cl2FNO4
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.08
• IUPAC Name: (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2ccc(F)cc2)c1
• InChI: InChI=1S/C26H20Cl2FNO4/c1-2-12-34-19-5-3-4-16(13-19)24(31)22-23(15-6-8-17(29)9-7-15)30(26(33)25(22)32)18-10-11-20(27)21(28)14-18/h3-11,13-14,23,31H,2,12H2,1H3/b24-22+
• InChIKey: JSYLEXSICIZLGM-ZNTNEXAZSA-N
• XLogP: 6.55
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	6.55
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 (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108679193) is (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2ccc(F)cc2)c1.

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

The InChIKey is JSYLEXSICIZLGM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20Cl2FNO4/c1-2-12-34-19-5-3-4-16(13-19)24(31)22-23(15-6-8-17(29)9-7-15)30(26(33)25(22)32)18-10-11-20(27)21(28)14-18/h3-11,13-14,23,31H,2,12H2,1H3/b24-22+.

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

(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 500.35 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108679193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).