5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C34H30FNO5 — CID 4658860

About 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 4658860) has the molecular formula C34H30FNO5 and a molecular weight of 551.61 g/mol. Its IUPAC name is 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 4658860
• Molecular Formula: C34H30FNO5
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.21
• IUPAC Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H30FNO5/c1-2-40-29-21-26(15-18-28(29)41-22-24-11-7-4-8-12-24)31-30(32(37)25-13-16-27(35)17-14-25)33(38)34(39)36(31)20-19-23-9-5-3-6-10-23/h3-18,21,31,37H,2,19-20,22H2,1H3
• InChIKey: IPCIDRHOZIQCAV-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	6.47
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 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 4658860) is 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is IPCIDRHOZIQCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FNO5/c1-2-40-29-21-26(15-18-28(29)41-22-24-11-7-4-8-12-24)31-30(32(37)25-13-16-27(35)17-14-25)33(38)34(39)36(31)20-19-23-9-5-3-6-10-23/h3-18,21,31,37H,2,19-20,22H2,1H3.

What are the key properties of 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 551.61 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4658860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).