(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C29H27Cl2NO5 — CID 108681691

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108681691) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.44 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108681691
• Molecular Formula: C29H27Cl2NO5
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.13
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2cccc(O)c2)cc1C(C)(C)C
• InChI: InChI=1S/C29H27Cl2NO5/c1-5-37-23-12-9-17(14-20(23)29(2,3)4)26(34)24-25(16-7-6-8-19(33)13-16)32(28(36)27(24)35)18-10-11-21(30)22(31)15-18/h6-15,25,33-34H,5H2,1-4H3/b26-24-
• InChIKey: YEDINGUSUWQLLA-LCUIJRPUSA-N
• XLogP: 7.02
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
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-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108681691) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2cccc(O)c2)cc1C(C)(C)C.

What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YEDINGUSUWQLLA-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c1-5-37-23-12-9-17(14-20(23)29(2,3)4)26(34)24-25(16-7-6-8-19(33)13-16)32(28(36)27(24)35)18-10-11-21(30)22(31)15-18/h6-15,25,33-34H,5H2,1-4H3/b26-24-.

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

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.44 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).