(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C27H21BrF3NO5 — CID 108699725

About (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108699725) has the molecular formula C27H21BrF3NO5 and a molecular weight of 576.37 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108699725
• Molecular Formula: C27H21BrF3NO5
• Molecular Weight: 576.37 g/mol
• Exact Mass: 575.06
• IUPAC Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H21BrF3NO5/c1-36-19-8-4-6-16(12-19)23-22(24(33)17-9-10-21(37-2)20(28)13-17)25(34)26(35)32(23)14-15-5-3-7-18(11-15)27(29,30)31/h3-13,23,33H,14H2,1-2H3/b24-22+
• InChIKey: XVIXBHUIUUNVMH-ZNTNEXAZSA-N
• XLogP: 6.11
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.37
LogP ≤ 5	6.11
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 (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108699725) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2Cc2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is XVIXBHUIUUNVMH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21BrF3NO5/c1-36-19-8-4-6-16(12-19)23-22(24(33)17-9-10-21(37-2)20(28)13-17)25(34)26(35)32(23)14-15-5-3-7-18(11-15)27(29,30)31/h3-13,23,33H,14H2,1-2H3/b24-22+.

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 576.37 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).