5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride

C127H109ClF11N15O22 — CID 158890508

About 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride

5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride (PubChem CID 158890508) has the molecular formula C127H109ClF11N15O22 and a molecular weight of 2441.78 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride.

Molecular Properties

• Compound Name: 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride
• PubChem CID: 158890508
• Molecular Formula: C127H109ClF11N15O22
• Molecular Weight: 2441.78 g/mol
• Exact Mass: 2439.74
• IUPAC Name: 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(C)C)cc2)cc1.COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(F)F)cc2)cc1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(C(F)(F)F)nc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(F)(F)F)cc3)C2c2ccc(C(C)C)cc2)c[nH+]1.[Cl-]
• InChI: InChI=1S/C27H23F3N2O4.C26H25N3O5.C25H21F3N4O3.C25H20F3N3O5.C24H19F2N3O5.ClH/c1-15(2)17-5-7-18(8-6-17)23-22(24(33)19-9-12-21(13-10-19)36-27(28,29)30)25(34)26(35)32(23)20-11-4-16(3)31-14-20;1-15(2)34-20-12-6-17(7-13-20)23-22(24(30)18-8-10-19(33-4)11-9-18)25(31)26(32)29(23)21-14-5-16(3)27-28-21;1-13(2)15-5-7-16(8-6-15)22(33)20-21(17-9-10-18(29-12-17)25(26,27)28)32(24(35)23(20)34)19-11-4-14(3)30-31-19;1-3-35-17-9-7-16(8-10-17)22(32)20-21(15-5-11-18(12-6-15)36-25(26,27)28)31(24(34)23(20)33)19-13-4-14(2)29-30-19;1-13-3-12-18(28-27-13)29-20(14-4-10-17(11-5-14)34-24(25)26)19(22(31)23(29)32)21(30)15-6-8-16(33-2)9-7-15;/h4-15,23,33H,1-3H3;5-15,23,30H,1-4H3;4-13,21,33H,1-3H3;4-13,21,32H,3H2,1-2H3;3-12,20,24,30H,1-2H3;1H
• InChIKey: KTPOYOBIBROGOL-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 482.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2441.78
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

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 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride?

The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride (CID 158890508) is 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride.

What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride?

The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(C)C)cc2)cc1.COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(F)F)cc2)cc1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(C(F)(F)F)nc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(F)(F)F)cc3)C2c2ccc(C(C)C)cc2)c[nH+]1.[Cl-].

What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride?

The InChIKey is KTPOYOBIBROGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4.C26H25N3O5.C25H21F3N4O3.C25H20F3N3O5.C24H19F2N3O5.ClH/c1-15(2)17-5-7-18(8-6-17)23-22(24(33)19-9-12-21(13-10-19)36-27(28,29)30)25(34)26(35)32(23)20-11-4-16(3)31-14-20;1-15(2)34-20-12-6-17(7-13-20)23-22(24(30)18-8-10-19(33-4)11-9-18)25(31)26(32)29(23)21-14-5-16(3)27-28-21;1-13(2)15-5-7-16(8-6-15)22(33)20-21(17-9-10-18(29-12-17)25(26,27)28)32(24(35)23(20)34)19-11-4-14(3)30-31-19;1-3-35-17-9-7-16(8-10-17)22(32)20-21(15-5-11-18(12-6-15)36-25(26,27)28)31(24(34)23(20)33)19-13-4-14(2)29-30-19;1-13-3-12-18(28-27-13)29-20(14-4-10-17(11-5-14)34-24(25)26)19(22(31)23(29)32)21(30)15-6-8-16(33-2)9-7-15;/h4-15,23,33H,1-3H3;5-15,23,30H,1-4H3;4-13,21,33H,1-3H3;4-13,21,32H,3H2,1-2H3;3-12,20,24,30H,1-2H3;1H.

What are the key properties of 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride?

5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride has a molecular weight of 2441.78 g/mol, XLogP of 20.35, 27 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2,3-dione;4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridin-1-ium-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione;chloride is sourced from PubChem (CID 158890508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).