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

C28H25F2NO5 — CID 108605446

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

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605446) has the molecular formula C28H25F2NO5 and a molecular weight of 493.51 g/mol. Its IUPAC name is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108605446
• Molecular Formula: C28H25F2NO5
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.17
• IUPAC Name: (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2cccc(O)c2)ccc1OCC(C)C
• InChI: InChI=1S/C28H25F2NO5/c1-15(2)14-36-23-10-7-18(11-16(23)3)26(33)24-25(17-5-4-6-20(32)12-17)31(28(35)27(24)34)22-13-19(29)8-9-21(22)30/h4-13,15,25,32-33H,14H2,1-3H3/b26-24+
• InChIKey: HIEVIDACZTVNCB-SHHOIMCASA-N
• XLogP: 5.64
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	5.64
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-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605446) is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2cccc(O)c2)ccc1OCC(C)C.

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

The InChIKey is HIEVIDACZTVNCB-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25F2NO5/c1-15(2)14-36-23-10-7-18(11-16(23)3)26(33)24-25(17-5-4-6-20(32)12-17)31(28(35)27(24)34)22-13-19(29)8-9-21(22)30/h4-13,15,25,32-33H,14H2,1-3H3/b26-24+.

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

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.51 g/mol, XLogP of 5.64, 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-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).