(4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H25BrN2O3 — CID 108673425

About (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108673425) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108673425
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1cccnc1
• InChI: InChI=1S/C27H25BrN2O3/c1-16-10-11-18(27(2,3)4)13-21(16)24(31)22-23(17-7-6-12-29-15-17)30(26(33)25(22)32)20-9-5-8-19(28)14-20/h5-15,23,31H,1-4H3/b24-22+
• InChIKey: KFFHTODQWUFFNM-ZNTNEXAZSA-N
• XLogP: 6.08
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108673425) is (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1cccnc1.

What is the InChIKey of (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is KFFHTODQWUFFNM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-16-10-11-18(27(2,3)4)13-21(16)24(31)22-23(17-7-6-12-29-15-17)30(26(33)25(22)32)20-9-5-8-19(28)14-20/h5-15,23,31H,1-4H3/b24-22+.

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

(4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 505.41 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108673425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).