(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C25H20F3NO3S — CID 108687280

IUPAC(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2sccc2C)c1
InChIInChI=1S/C25H20F3NO3S/c1-13-4-5-14(2)18(12-13)21(30)19-20(23-15(3)10-11-33-23)29(24(32)22(19)31)17-8-6-16(7-9-17)25(26,27)28/h4-12,20,30H,1-3H3/b21-19-
InChIKeyKCVOJGVCUDONLZ-VZCXRCSSSA-N
MW471.50 g/mol
LogP6.32
Rot. Bonds3

About (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108687280) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID108687280
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Name(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2sccc2C)c1
InChIInChI=1S/C25H20F3NO3S/c1-13-4-5-14(2)18(12-13)21(30)19-20(23-15(3)10-11-33-23)29(24(32)22(19)31)17-8-6-16(7-9-17)25(26,27)28/h4-12,20,30H,1-3H3/b21-19-
InChIKeyKCVOJGVCUDONLZ-VZCXRCSSSA-N
XLogP6.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687267
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687216
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610479
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661890
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699588
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662043
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687318
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687321
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687301
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587699
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669599
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663272

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108687280) is (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2sccc2C)c1.
What is the InChIKey of (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is KCVOJGVCUDONLZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-13-4-5-14(2)18(12-13)21(30)19-20(23-15(3)10-11-33-23)29(24(32)22(19)31)17-8-6-16(7-9-17)25(26,27)28/h4-12,20,30H,1-3H3/b21-19-.
What are the key properties of (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 471.50 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108687280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).