(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C27H23F2NO5 — CID 108583202

About (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108583202) has the molecular formula C27H23F2NO5 and a molecular weight of 479.48 g/mol. Its IUPAC name is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108583202
• Molecular Formula: C27H23F2NO5
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.15
• IUPAC Name: (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C27H23F2NO5/c1-15(2)14-35-20-10-5-17(6-11-20)25(32)23-24(16-3-8-19(31)9-4-16)30(27(34)26(23)33)22-13-18(28)7-12-21(22)29/h3-13,15,24,31-32H,14H2,1-2H3/b25-23+
• InChIKey: LUAAVWZJUGJTPH-WJTDDFOZSA-N
• XLogP: 5.33
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108583202) is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2ccc(O)cc2)cc1.

What is the InChIKey of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is LUAAVWZJUGJTPH-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23F2NO5/c1-15(2)14-35-20-10-5-17(6-11-20)25(32)23-24(16-3-8-19(31)9-4-16)30(27(34)26(23)33)22-13-18(28)7-12-21(22)29/h3-13,15,24,31-32H,14H2,1-2H3/b25-23+.

What are the key properties of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 479.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).