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

C27H22F3NO6 — CID 108713050

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2cccc(C)c2)cc1OC
InChIInChI=1S/C27H22F3NO6/c1-15-6-4-7-16(12-15)23-22(24(32)17-10-11-20(35-2)21(13-17)36-3)25(33)26(34)31(23)18-8-5-9-19(14-18)37-27(28,29)30/h4-14,23,32H,1-3H3/b24-22+
InChIKeyWJJRPUHWVJAEMR-ZNTNEXAZSA-N
MW513.47 g/mol
LogP5.54
Rot. Bonds6

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

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108713050) has the molecular formula C27H22F3NO6 and a molecular weight of 513.47 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108713050
Molecular FormulaC27H22F3NO6
Molecular Weight513.47 g/mol
Exact Mass513.14
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2cccc(C)c2)cc1OC
InChIInChI=1S/C27H22F3NO6/c1-15-6-4-7-16(12-15)23-22(24(32)17-10-11-20(35-2)21(13-17)36-3)25(33)26(34)31(23)18-8-5-9-19(14-18)37-27(28,29)30/h4-14,23,32H,1-3H3/b24-22+
InChIKeyWJJRPUHWVJAEMR-ZNTNEXAZSA-N
XLogP5.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.54
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'}

Analyze (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673649
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713025
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698681
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713063
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713046
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713169
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677562
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713096
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584307
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576991
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713153
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680157

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108713050) is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2cccc(C)c2)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is WJJRPUHWVJAEMR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22F3NO6/c1-15-6-4-7-16(12-15)23-22(24(32)17-10-11-20(35-2)21(13-17)36-3)25(33)26(34)31(23)18-8-5-9-19(14-18)37-27(28,29)30/h4-14,23,32H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 513.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108713050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).