(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione

C29H27ClFNO4 — CID 126842867

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 126842867) has the molecular formula C29H27ClFNO4 and a molecular weight of 507.99 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 126842867
• Molecular Formula: C29H27ClFNO4
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.16
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1
• InChI: InChI=1S/C29H27ClFNO4/c1-2-3-4-5-17-36-24-15-13-23(14-16-24)32-26(20-7-6-8-22(31)18-20)25(28(34)29(32)35)27(33)19-9-11-21(30)12-10-19/h6-16,18,26,33H,2-5,17H2,1H3/b27-25+
• InChIKey: ZSYUYWQCTGDZMC-IMVLJIQESA-N
• XLogP: 7.06
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	7.06
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': 'Aliphatic_long_chain', '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-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione (CID 126842867) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione is CCCCCCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(F)c2)cc1.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZSYUYWQCTGDZMC-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27ClFNO4/c1-2-3-4-5-17-36-24-15-13-23(14-16-24)32-26(20-7-6-8-22(31)18-20)25(28(34)29(32)35)27(33)19-9-11-21(30)12-10-19/h6-16,18,26,33H,2-5,17H2,1H3/b27-25+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.99 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-hexoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).