(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C33H36FNO5 — CID 108721637

About (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721637) has the molecular formula C33H36FNO5 and a molecular weight of 545.65 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721637
• Molecular Formula: C33H36FNO5
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.26
• IUPAC Name: (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2cccc(OC(C)C)c2)cc1C(C)C
• InChI: InChI=1S/C33H36FNO5/c1-6-39-28-15-12-24(19-27(28)20(2)3)31(36)29-30(23-8-7-9-26(18-23)40-21(4)5)35(33(38)32(29)37)17-16-22-10-13-25(34)14-11-22/h7-15,18-21,30,36H,6,16-17H2,1-5H3/b31-29+
• InChIKey: GONRAUQPWDZHOQ-OWWNRXNESA-N
• XLogP: 6.80
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	6.80
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 (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721637) is (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2cccc(OC(C)C)c2)cc1C(C)C.

What is the InChIKey of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is GONRAUQPWDZHOQ-OWWNRXNESA-N. The full InChI is InChI=1S/C33H36FNO5/c1-6-39-28-15-12-24(19-27(28)20(2)3)31(36)29-30(23-8-7-9-26(18-23)40-21(4)5)35(33(38)32(29)37)17-16-22-10-13-25(34)14-11-22/h7-15,18-21,30,36H,6,16-17H2,1-5H3/b31-29+.

What are the key properties of (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 545.65 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).