(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C25H20F3NO5S — CID 108692047

IUPAC(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2cccs2)c1
InChIInChI=1S/C25H20F3NO5S/c1-33-16-8-9-18(34-2)17(12-16)22(30)20-21(19-7-4-10-35-19)29(24(32)23(20)31)13-14-5-3-6-15(11-14)25(26,27)28/h3-12,21,30H,13H2,1-2H3/b22-20-
InChIKeyLAZOGHGKPWDVBP-XDOYNYLZSA-N
MW503.50 g/mol
LogP5.41
Rot. Bonds6

About (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108692047) has the molecular formula C25H20F3NO5S and a molecular weight of 503.50 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108692047
Molecular FormulaC25H20F3NO5S
Molecular Weight503.50 g/mol
Exact Mass503.10
IUPAC Name(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2cccs2)c1
InChIInChI=1S/C25H20F3NO5S/c1-33-16-8-9-18(34-2)17(12-16)22(30)20-21(19-7-4-10-35-19)29(24(32)23(20)31)13-14-5-3-6-15(11-14)25(26,27)28/h3-12,21,30H,13H2,1-2H3/b22-20-
InChIKeyLAZOGHGKPWDVBP-XDOYNYLZSA-N
XLogP5.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.41
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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699662
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624275
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694564
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588464
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696328
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692899
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108696309
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588504
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692089
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(4Z)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588386
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699657

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108692047) is (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is LAZOGHGKPWDVBP-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H20F3NO5S/c1-33-16-8-9-18(34-2)17(12-16)22(30)20-21(19-7-4-10-35-19)29(24(32)23(20)31)13-14-5-3-6-15(11-14)25(26,27)28/h3-12,21,30H,13H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 503.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108692047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).