(4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H23BrN2O4 — CID 108674160

About (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108674160) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108674160
• Molecular Formula: C26H23BrN2O4
• Molecular Weight: 507.38 g/mol
• Exact Mass: 506.08
• IUPAC Name: (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)c1
• InChI: InChI=1S/C26H23BrN2O4/c1-16(2)15-33-21-8-3-5-18(13-21)24(30)22-23(17-9-11-28-12-10-17)29(26(32)25(22)31)20-7-4-6-19(27)14-20/h3-14,16,23,30H,15H2,1-2H3/b24-22+
• InChIKey: FQTDEQPBPXEWCT-ZNTNEXAZSA-N
• XLogP: 5.51
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.38
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 (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108674160) is (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)c1.

What is the InChIKey of (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The InChIKey is FQTDEQPBPXEWCT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c1-16(2)15-33-21-8-3-5-18(13-21)24(30)22-23(17-9-11-28-12-10-17)29(26(32)25(22)31)20-7-4-6-19(27)14-20/h3-14,16,23,30H,15H2,1-2H3/b24-22+.

What are the key properties of (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

(4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 507.38 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 (4E)-1-(3-bromophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108674160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).