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

C32H25ClFNO4 — CID 126842875

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione (PubChem CID 126842875) has the molecular formula C32H25ClFNO4 and a molecular weight of 542.01 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione
• PubChem CID: 126842875
• Molecular Formula: C32H25ClFNO4
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.15
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(CCc2ccc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3cccc(F)c3)cc2)c1
• InChI: InChI=1S/C32H25ClFNO4/c1-39-27-7-2-4-21(18-27)9-8-20-10-16-26(17-11-20)35-29(23-5-3-6-25(34)19-23)28(31(37)32(35)38)30(36)22-12-14-24(33)15-13-22/h2-7,10-19,29,36H,8-9H2,1H3/b30-28+
• InChIKey: XZTUDXOOLOOVFT-SJCQXOIGSA-N
• XLogP: 6.90
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	6.90
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione (CID 126842875) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione is COc1cccc(CCc2ccc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3cccc(F)c3)cc2)c1.

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

The InChIKey is XZTUDXOOLOOVFT-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H25ClFNO4/c1-39-27-7-2-4-21(18-27)9-8-20-10-16-26(17-11-20)35-29(23-5-3-6-25(34)19-23)28(31(37)32(35)38)30(36)22-12-14-24(33)15-13-22/h2-7,10-19,29,36H,8-9H2,1H3/b30-28+.

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[4-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione has a molecular weight of 542.01 g/mol, XLogP of 6.90, 7 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-[2-(3-methoxyphenyl)ethyl]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 126842875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).