5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H28BrNO5 — CID 3702036

About 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 3702036) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 3702036
• Molecular Formula: C25H28BrNO5
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.12
• IUPAC Name: 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)C1c1ccc(Br)cc1
• InChI: InChI=1S/C25H28BrNO5/c1-15(2)14-32-19-9-10-20(16(3)13-19)23(28)21-22(17-5-7-18(26)8-6-17)27(11-12-31-4)25(30)24(21)29/h5-10,13,15,22,28H,11-12,14H2,1-4H3
• InChIKey: LVLMUOFBGLTKTR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	4.86
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 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 3702036) is 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)C1c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is LVLMUOFBGLTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-15(2)14-32-19-9-10-20(16(3)13-19)23(28)21-22(17-5-7-18(26)8-6-17)27(11-12-31-4)25(30)24(21)29/h5-10,13,15,22,28H,11-12,14H2,1-4H3.

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

5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 502.41 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3702036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).