(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C29H27ClFNO6 — CID 108704976

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108704976) has the molecular formula C29H27ClFNO6 and a molecular weight of 539.99 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108704976
• Molecular Formula: C29H27ClFNO6
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.15
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccc(OC)c(OCC)c2)c1
• InChI: InChI=1S/C29H27ClFNO6/c1-4-37-20-11-12-22(30)21(15-20)27(33)25-26(18-8-13-23(36-3)24(14-18)38-5-2)32(29(35)28(25)34)16-17-6-9-19(31)10-7-17/h6-15,26,33H,4-5,16H2,1-3H3/b27-25+
• InChIKey: GLJMASLXQNEWQA-IMVLJIQESA-N
• XLogP: 5.91
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108704976) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccc(OC)c(OCC)c2)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is GLJMASLXQNEWQA-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27ClFNO6/c1-4-37-20-11-12-22(30)21(15-20)27(33)25-26(18-8-13-23(36-3)24(14-18)38-5-2)32(29(35)28(25)34)16-17-6-9-19(31)10-7-17/h6-15,26,33H,4-5,16H2,1-3H3/b27-25+.

What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 539.99 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108704976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).