(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione

C31H32FNO3 — CID 108719398

About (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108719398) has the molecular formula C31H32FNO3 and a molecular weight of 485.60 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108719398
• Molecular Formula: C31H32FNO3
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.24
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(C(C)(C)C)cc2)cc1C
• InChI: InChI=1S/C31H32FNO3/c1-19-6-9-23(18-20(19)2)28(34)26-27(22-10-12-24(13-11-22)31(3,4)5)33(30(36)29(26)35)17-16-21-7-14-25(32)15-8-21/h6-15,18,27,34H,16-17H2,1-5H3/b28-26-
• InChIKey: JEDHLWKMBSNRTC-SGEDCAFJSA-N
• XLogP: 6.40
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione (CID 108719398) is (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(C(C)(C)C)cc2)cc1C.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?

The InChIKey is JEDHLWKMBSNRTC-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32FNO3/c1-19-6-9-23(18-20(19)2)28(34)26-27(22-10-12-24(13-11-22)31(3,4)5)33(30(36)29(26)35)17-16-21-7-14-25(32)15-8-21/h6-15,18,27,34H,16-17H2,1-5H3/b28-26-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 485.60 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).