(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C34H30FNO5 — CID 108711826

About (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711826) has the molecular formula C34H30FNO5 and a molecular weight of 551.61 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711826
• Molecular Formula: C34H30FNO5
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.21
• IUPAC Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(Oc3ccccc3)c2)cc1
• InChI: InChI=1S/C34H30FNO5/c1-2-3-7-21-40-27-19-13-23(14-20-27)32(37)30-31(36(34(39)33(30)38)26-17-15-25(35)16-18-26)24-9-8-12-29(22-24)41-28-10-5-4-6-11-28/h4-6,8-20,22,31,37H,2-3,7,21H2,1H3/b32-30-
• InChIKey: LVHBHPVLLFLXDI-GCUVURNUSA-N
• XLogP: 7.81
• 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	7.81
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': 'Aliphatic_long_chain', '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)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711826) is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(Oc3ccccc3)c2)cc1.

What is the InChIKey of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is LVHBHPVLLFLXDI-GCUVURNUSA-N. The full InChI is InChI=1S/C34H30FNO5/c1-2-3-7-21-40-27-19-13-23(14-20-27)32(37)30-31(36(34(39)33(30)38)26-17-15-25(35)16-18-26)24-9-8-12-29(22-24)41-28-10-5-4-6-11-28/h4-6,8-20,22,31,37H,2-3,7,21H2,1H3/b32-30-.

What are the key properties of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 551.61 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).