(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C27H24F3NO5 — CID 108607604

About (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108607604) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108607604
• Molecular Formula: C27H24F3NO5
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.16
• IUPAC Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccco2)cc1
• InChI: InChI=1S/C27H24F3NO5/c1-2-3-4-14-35-20-12-10-17(11-13-20)24(32)22-23(21-9-6-15-36-21)31(26(34)25(22)33)19-8-5-7-18(16-19)27(28,29)30/h5-13,15-16,23,32H,2-4,14H2,1H3/b24-22-
• InChIKey: DJLPCDOLEBYIGR-GYHWCHFESA-N
• XLogP: 6.49
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	6.49
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)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108607604) is (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccco2)cc1.

What is the InChIKey of (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is DJLPCDOLEBYIGR-GYHWCHFESA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-2-3-4-14-35-20-12-10-17(11-13-20)24(32)22-23(21-9-6-15-36-21)31(26(34)25(22)33)19-8-5-7-18(16-19)27(28,29)30/h5-13,15-16,23,32H,2-4,14H2,1H3/b24-22-.

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

(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 499.49 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(furan-2-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108607604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).