(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C23H24BrNO4 — CID 108660191

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108660191) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108660191
• Molecular Formula: C23H24BrNO4
• Molecular Weight: 458.35 g/mol
• Exact Mass: 457.09
• IUPAC Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)o1
• InChI: InChI=1S/C23H24BrNO4/c1-13-12-15(9-10-17(13)24)21(26)19-20(18-11-8-14(2)29-18)25(23(28)22(19)27)16-6-4-3-5-7-16/h8-12,16,20,26H,3-7H2,1-2H3/b21-19-
• InChIKey: LLBRTALWPVBFAT-VZCXRCSSSA-N
• XLogP: 5.41
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	5.41
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-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108660191) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)o1.

What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is LLBRTALWPVBFAT-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-13-12-15(9-10-17(13)24)21(26)19-20(18-11-8-14(2)29-18)25(23(28)22(19)27)16-6-4-3-5-7-16/h8-12,16,20,26H,3-7H2,1-2H3/b21-19-.

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 458.35 g/mol, XLogP of 5.41, 3 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-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108660191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).