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

C29H28FNO4 — CID 108719329

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

(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108719329) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108719329
• Molecular Formula: C29H28FNO4
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.20
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C29H28FNO4/c1-29(2,3)21-12-8-19(9-13-21)25-24(26(32)20-10-14-22(30)15-11-20)27(33)28(34)31(25)17-18-6-5-7-23(16-18)35-4/h5-16,25,32H,17H2,1-4H3/b26-24-
• InChIKey: HXLULIBHWMBQGU-LCUIJRPUSA-N
• XLogP: 5.75
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	5.75
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 (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108719329) is (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is HXLULIBHWMBQGU-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H28FNO4/c1-29(2,3)21-12-8-19(9-13-21)25-24(26(32)20-10-14-22(30)15-11-20)27(33)28(34)31(25)17-18-6-5-7-23(16-18)35-4/h5-16,25,32H,17H2,1-4H3/b26-24-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 473.54 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).