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

C29H26F3NO5 — CID 108677692

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

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108677692) has the molecular formula C29H26F3NO5 and a molecular weight of 525.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108677692
• Molecular Formula: C29H26F3NO5
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.18
• IUPAC Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccccc2)ccc1OCC(C)C
• InChI: InChI=1S/C29H26F3NO5/c1-17(2)16-37-23-14-9-20(15-18(23)3)26(34)24-25(19-7-5-4-6-8-19)33(28(36)27(24)35)21-10-12-22(13-11-21)38-29(30,31)32/h4-15,17,25,34H,16H2,1-3H3/b26-24-
• InChIKey: WLKIOAKIMJUEID-LCUIJRPUSA-N
• XLogP: 6.55
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	6.55
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108677692) is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(F)(F)F)cc3)C2c2ccccc2)ccc1OCC(C)C.

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

The InChIKey is WLKIOAKIMJUEID-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H26F3NO5/c1-17(2)16-37-23-14-9-20(15-18(23)3)26(34)24-25(19-7-5-4-6-8-19)33(28(36)27(24)35)21-10-12-22(13-11-21)38-29(30,31)32/h4-15,17,25,34H,16H2,1-3H3/b26-24-.

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

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 525.52 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108677692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).