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

C29H26F3NO6 — CID 108697047

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

(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108697047) has the molecular formula C29H26F3NO6 and a molecular weight of 541.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108697047
• Molecular Formula: C29H26F3NO6
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.17
• IUPAC Name: (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)cc1
• InChI: InChI=1S/C29H26F3NO6/c1-17(2)16-38-22-13-9-19(10-14-22)26(34)24-25(18-7-11-21(37-3)12-8-18)33(28(36)27(24)35)20-5-4-6-23(15-20)39-29(30,31)32/h4-15,17,25,34H,16H2,1-3H3/b26-24+
• InChIKey: QKLUGOGZKWDHAY-SHHOIMCASA-N
• XLogP: 6.25
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108697047) is (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)cc1.

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

The InChIKey is QKLUGOGZKWDHAY-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26F3NO6/c1-17(2)16-38-22-13-9-19(10-14-22)26(34)24-25(18-7-11-21(37-3)12-8-18)33(28(36)27(24)35)20-5-4-6-23(15-20)39-29(30,31)32/h4-15,17,25,34H,16H2,1-3H3/b26-24+.

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

(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 541.52 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108697047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).