(4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H24F2N2O4 — CID 108628838

About (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108628838) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108628838
• Molecular Formula: C27H24F2N2O4
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.17
• IUPAC Name: (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccnc2)cc1C(C)C
• InChI: InChI=1S/C27H24F2N2O4/c1-4-35-22-10-7-16(12-19(22)15(2)3)25(32)23-24(17-6-5-11-30-14-17)31(27(34)26(23)33)18-8-9-20(28)21(29)13-18/h5-15,24,32H,4H2,1-3H3/b25-23-
• InChIKey: ZGEMFEJHZKVZGK-BZZOAKBMSA-N
• XLogP: 5.51
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	5.51
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)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108628838) is (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccnc2)cc1C(C)C.

What is the InChIKey of (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is ZGEMFEJHZKVZGK-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-4-35-22-10-7-16(12-19(22)15(2)3)25(32)23-24(17-6-5-11-30-14-17)31(27(34)26(23)33)18-8-9-20(28)21(29)13-18/h5-15,24,32H,4H2,1-3H3/b25-23-.

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

(4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 478.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-difluorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108628838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).