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

C26H19BrF3NO6 — CID 108698768

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

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108698768) has the molecular formula C26H19BrF3NO6 and a molecular weight of 578.34 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108698768
• Molecular Formula: C26H19BrF3NO6
• Molecular Weight: 578.34 g/mol
• Exact Mass: 577.03
• IUPAC Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C26H19BrF3NO6/c1-35-18-5-3-4-14(12-18)22-21(23(32)15-6-11-20(36-2)19(27)13-15)24(33)25(34)31(22)16-7-9-17(10-8-16)37-26(28,29)30/h3-13,22,32H,1-2H3/b23-21-
• InChIKey: WYUYDOQZFJOYMJ-LNVKXUELSA-N
• XLogP: 5.99
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.34
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108698768) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1.

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

The InChIKey is WYUYDOQZFJOYMJ-LNVKXUELSA-N. The full InChI is InChI=1S/C26H19BrF3NO6/c1-35-18-5-3-4-14(12-18)22-21(23(32)15-6-11-20(36-2)19(27)13-15)24(33)25(34)31(22)16-7-9-17(10-8-16)37-26(28,29)30/h3-13,22,32H,1-2H3/b23-21-.

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

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 578.34 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108698768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).