4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C98H80F9N13O18 — CID 159516295

About 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 159516295) has the molecular formula C98H80F9N13O18 and a molecular weight of 1898.77 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 159516295
• Molecular Formula: C98H80F9N13O18
• Molecular Weight: 1898.77 g/mol
• Exact Mass: 1897.56
• IUPAC Name: 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.CCc1ccc(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.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(OC(F)(F)F)cc2)nn1
• InChI: InChI=1S/C26H25N3O5.C25H20F3N3O5.C25H20F3N3O4.C22H15F3N4O4/c1-15(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;1-3-35-17-9-7-16(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;1-3-15-5-7-17(8-6-15)22(32)20-21(16-9-11-18(12-10-16)35-25(26,27)28)31(24(34)23(20)33)19-13-4-14(2)29-30-19;1-12-2-7-16(28-27-12)29-18(13-3-5-15(6-4-13)33-22(23,24)25)17(20(31)21(29)32)19(30)14-8-10-26-11-9-14/h5-15,23,30H,1-4H3;4-13,21,32H,3H2,1-2H3;4-13,21,32H,3H2,1-2H3;2-11,18,30H,1H3
• InChIKey: ANOAJQUWAOWDBJ-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 401.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.77
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 159516295) is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(C)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.CCc1ccc(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.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(OC(F)(F)F)cc2)nn1.

What is the InChIKey of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is ANOAJQUWAOWDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5.C25H20F3N3O5.C25H20F3N3O4.C22H15F3N4O4/c1-15(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;1-3-35-17-9-7-16(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;1-3-15-5-7-17(8-6-15)22(32)20-21(16-9-11-18(12-10-16)35-25(26,27)28)31(24(34)23(20)33)19-13-4-14(2)29-30-19;1-12-2-7-16(28-27-12)29-18(13-3-5-15(6-4-13)33-22(23,24)25)17(20(31)21(29)32)19(30)14-8-10-26-11-9-14/h5-15,23,30H,1-4H3;4-13,21,32H,3H2,1-2H3;4-13,21,32H,3H2,1-2H3;2-11,18,30H,1H3.

What are the key properties of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 1898.77 g/mol, XLogP of 17.49, 21 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-ethylphenyl)-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(pyridin-4-yl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 159516295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).