4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

C27H26FNO5 — CID 4634698

About 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4634698) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4634698
• Molecular Formula: C27H26FNO5
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.18
• IUPAC Name: 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C27H26FNO5/c1-2-3-4-14-33-21-8-5-7-19(16-21)24-23(25(30)18-10-12-20(28)13-11-18)26(31)27(32)29(24)17-22-9-6-15-34-22/h5-13,15-16,24,30H,2-4,14,17H2,1H3
• InChIKey: QBWKQVQPPJVMFR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.61
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 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4634698) is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccco2)c1.

What is the InChIKey of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QBWKQVQPPJVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-2-3-4-14-33-21-8-5-7-19(16-21)24-23(25(30)18-10-12-20(28)13-11-18)26(31)27(32)29(24)17-22-9-6-15-34-22/h5-13,15-16,24,30H,2-4,14,17H2,1H3.

What are the key properties of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.51 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4634698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).