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

C29H27ClFNO5 — CID 108666428

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666428) has the molecular formula C29H27ClFNO5 and a molecular weight of 523.99 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108666428
• Molecular Formula: C29H27ClFNO5
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.16
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C29H27ClFNO5/c1-29(2,3)20-14-17(9-12-23(20)37-5)26(33)24-25(16-7-6-8-19(13-16)36-4)32(28(35)27(24)34)18-10-11-22(31)21(30)15-18/h6-15,25,33H,1-5H3/b26-24-
• InChIKey: LWHCIWGBSMBVHA-LCUIJRPUSA-N
• XLogP: 6.42
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108666428) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(OC)c(C(C)(C)C)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)c1.

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

The InChIKey is LWHCIWGBSMBVHA-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27ClFNO5/c1-29(2,3)20-14-17(9-12-23(20)37-5)26(33)24-25(16-7-6-8-19(13-16)36-4)32(28(35)27(24)34)18-10-11-22(31)21(30)15-18/h6-15,25,33H,1-5H3/b26-24-.

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 523.99 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).