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

C26H19BrF3NO6 — CID 108698681

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C26H19BrF3NO6/c1-35-17-7-3-5-14(11-17)22-21(23(32)15-9-10-20(36-2)19(27)12-15)24(33)25(34)31(22)16-6-4-8-18(13-16)37-26(28,29)30/h3-13,22,32H,1-2H3/b23-21+
InChIKeyNXEFNSIVAZKSQC-XTQSDGFTSA-N
MW578.34 g/mol
LogP5.99
Rot. Bonds6

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108698681) has the molecular formula C26H19BrF3NO6 and a molecular weight of 578.34 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108698681
Molecular FormulaC26H19BrF3NO6
Molecular Weight578.34 g/mol
Exact Mass577.03
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C26H19BrF3NO6/c1-35-17-7-3-5-14(11-17)22-21(23(32)15-9-10-20(36-2)19(27)12-15)24(33)25(34)31(22)16-6-4-8-18(13-16)37-26(28,29)30/h3-13,22,32H,1-2H3/b23-21+
InChIKeyNXEFNSIVAZKSQC-XTQSDGFTSA-N
XLogP5.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.34
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698768
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713050
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698685
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602614
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698638
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673649
2-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666756
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698614
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576991
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698673
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677562
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698731

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108698681) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is NXEFNSIVAZKSQC-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19BrF3NO6/c1-35-17-7-3-5-14(11-17)22-21(23(32)15-9-10-20(36-2)19(27)12-15)24(33)25(34)31(22)16-6-4-8-18(13-16)37-26(28,29)30/h3-13,22,32H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(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 (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108698681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).