(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H22F2N2O4 — CID 108630550

About (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630550) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108630550
• Molecular Formula: C26H22F2N2O4
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.15
• IUPAC Name: (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)ccc1OC(C)C
• InChI: InChI=1S/C26H22F2N2O4/c1-14(2)34-21-9-6-16(11-15(21)3)24(31)22-23(17-5-4-10-29-13-17)30(26(33)25(22)32)20-8-7-18(27)12-19(20)28/h4-14,23,31H,1-3H3/b24-22+
• InChIKey: JOWKPFIXXMWITG-ZNTNEXAZSA-N
• XLogP: 5.08
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	5.08
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 (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630550) is (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)ccc1OC(C)C.

What is the InChIKey of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is JOWKPFIXXMWITG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c1-14(2)34-21-9-6-16(11-15(21)3)24(31)22-23(17-5-4-10-29-13-17)30(26(33)25(22)32)20-8-7-18(27)12-19(20)28/h4-14,23,31H,1-3H3/b24-22+.

What are the key properties of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 464.47 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).