(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C25H28BrNO4 — CID 108621517

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621517) has the molecular formula C25H28BrNO4 and a molecular weight of 486.41 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108621517
• Molecular Formula: C25H28BrNO4
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.12
• IUPAC Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1cccc(OC(C)C)c1
• InChI: InChI=1S/C25H28BrNO4/c1-5-6-12-27-22(17-8-7-9-19(14-17)31-15(2)3)21(24(29)25(27)30)23(28)18-10-11-20(26)16(4)13-18/h7-11,13-15,22,28H,5-6,12H2,1-4H3/b23-21-
• InChIKey: VYKOWGRTZPZRGE-LNVKXUELSA-N
• XLogP: 5.77
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	5.77
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 (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621517) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1cccc(OC(C)C)c1.

What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VYKOWGRTZPZRGE-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28BrNO4/c1-5-6-12-27-22(17-8-7-9-19(14-17)31-15(2)3)21(24(29)25(27)30)23(28)18-10-11-20(26)16(4)13-18/h7-11,13-15,22,28H,5-6,12H2,1-4H3/b23-21-.

What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 486.41 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).