(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C23H24BrNO7 — CID 108611713

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108611713) has the molecular formula C23H24BrNO7 and a molecular weight of 506.35 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 108611713
• Molecular Formula: C23H24BrNO7
• Molecular Weight: 506.35 g/mol
• Exact Mass: 505.07
• IUPAC Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(OC)c(O)c1
• InChI: InChI=1S/C23H24BrNO7/c1-30-10-4-9-25-20(13-5-8-18(32-3)16(26)12-13)19(22(28)23(25)29)21(27)14-6-7-17(31-2)15(24)11-14/h5-8,11-12,20,26-27H,4,9-10H2,1-3H3/b21-19-
• InChIKey: WRQYQTTZYWMJBF-VZCXRCSSSA-N
• XLogP: 3.63
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108611713) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)c(Br)c2)C1c1ccc(OC)c(O)c1.

What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is WRQYQTTZYWMJBF-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24BrNO7/c1-30-10-4-9-25-20(13-5-8-18(32-3)16(26)12-13)19(22(28)23(25)29)21(27)14-6-7-17(31-2)15(24)11-14/h5-8,11-12,20,26-27H,4,9-10H2,1-3H3/b21-19-.

What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 506.35 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108611713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).