(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H24F2N2O4 — CID 108626937

About (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626937) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108626937
• Molecular Formula: C27H24F2N2O4
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.17
• IUPAC Name: (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccccn2)cc1C(C)(C)C
• InChI: InChI=1S/C27H24F2N2O4/c1-27(2,3)17-13-15(8-11-21(17)35-4)24(32)22-23(19-7-5-6-12-30-19)31(26(34)25(22)33)20-10-9-16(28)14-18(20)29/h5-14,23,32H,1-4H3/b24-22-
• InChIKey: MGDLPAXDHYMQHI-GYHWCHFESA-N
• XLogP: 5.29
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	5.29
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-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626937) is (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3F)C2c2ccccn2)cc1C(C)(C)C.

What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is MGDLPAXDHYMQHI-GYHWCHFESA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-27(2,3)17-13-15(8-11-21(17)35-4)24(32)22-23(19-7-5-6-12-30-19)31(26(34)25(22)33)20-10-9-16(28)14-18(20)29/h5-14,23,32H,1-4H3/b24-22-.

What are the key properties of (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 478.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).