4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C31H24F3N3O4S — CID 154228424

About 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 154228424) has the molecular formula C31H24F3N3O4S and a molecular weight of 591.61 g/mol. Its IUPAC name is 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 154228424
• Molecular Formula: C31H24F3N3O4S
• Molecular Weight: 591.61 g/mol
• Exact Mass: 591.14
• IUPAC Name: 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(Sc4ccccc4)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H24F3N3O4S/c1-18(2)19-8-10-21(11-9-19)28(38)26-27(20-12-14-22(15-13-20)41-31(32,33)34)37(30(40)29(26)39)24-16-17-25(36-35-24)42-23-6-4-3-5-7-23/h3-18,27,38H,1-2H3
• InChIKey: BXRSSYVGMXWZIV-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 154228424) is 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CC(C)c1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(Sc4ccccc4)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is BXRSSYVGMXWZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O4S/c1-18(2)19-8-10-21(11-9-19)28(38)26-27(20-12-14-22(15-13-20)41-31(32,33)34)37(30(40)29(26)39)24-16-17-25(36-35-24)42-23-6-4-3-5-7-23/h3-18,27,38H,1-2H3.

What are the key properties of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 591.61 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-phenylsulfanylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 154228424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).