(4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C25H20BrNO5 — CID 5292791

About (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5292791) has the molecular formula C25H20BrNO5 and a molecular weight of 494.34 g/mol. Its IUPAC name is (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5292791
• Molecular Formula: C25H20BrNO5
• Molecular Weight: 494.34 g/mol
• Exact Mass: 493.05
• IUPAC Name: (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C25H20BrNO5/c1-14-6-9-17(13-20(14)26)27-22(16-4-3-5-18(28)12-16)21(24(30)25(27)31)23(29)15-7-10-19(32-2)11-8-15/h3-13,22,28-29H,1-2H3/b23-21-
• InChIKey: VFFJRUXXXWNDNF-LNVKXUELSA-N
• XLogP: 5.10
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.34
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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 (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 5292791) is (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(Br)c3)C2c2cccc(O)c2)cc1.

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

The InChIKey is VFFJRUXXXWNDNF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20BrNO5/c1-14-6-9-17(13-20(14)26)27-22(16-4-3-5-18(28)12-16)21(24(30)25(27)31)23(29)15-7-10-19(32-2)11-8-15/h3-13,22,28-29H,1-2H3/b23-21-.

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

(4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 494.34 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5292791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).