1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C28H26F3N3O6 — CID 57410330

About 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 57410330) has the molecular formula C28H26F3N3O6 and a molecular weight of 557.53 g/mol. Its IUPAC name is 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 57410330
• Molecular Formula: C28H26F3N3O6
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COCCOc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
• InChI: InChI=1S/C28H26F3N3O6/c1-16(2)17-4-6-19(7-5-17)25(35)23-24(18-8-10-20(11-9-18)40-28(29,30)31)34(27(37)26(23)36)21-12-13-22(33-32-21)39-15-14-38-3/h4-13,16,23-24H,14-15H2,1-3H3
• InChIKey: FLOFHKVNENRHSD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 57410330) is 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COCCOc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.

What is the InChIKey of 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is FLOFHKVNENRHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O6/c1-16(2)17-4-6-19(7-5-17)25(35)23-24(18-8-10-20(11-9-18)40-28(29,30)31)34(27(37)26(23)36)21-12-13-22(33-32-21)39-15-14-38-3/h4-13,16,23-24H,14-15H2,1-3H3.

What are the key properties of 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 557.53 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 57410330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).