(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C25H19F3N2O4 — CID 108673653

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2ccncc2)c1
InChIInChI=1S/C25H19F3N2O4/c1-14-6-7-15(2)19(12-14)22(31)20-21(16-8-10-29-11-9-16)30(24(33)23(20)32)17-4-3-5-18(13-17)34-25(26,27)28/h3-13,21,31H,1-2H3/b22-20+
InChIKeyZQYMKAJIIWWJPV-LSDHQDQOSA-N
MW468.43 g/mol
LogP5.22
Rot. Bonds4

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108673653) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108673653
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2ccncc2)c1
InChIInChI=1S/C25H19F3N2O4/c1-14-6-7-15(2)19(12-14)22(31)20-21(16-8-10-29-11-9-16)30(24(33)23(20)32)17-4-3-5-18(13-17)34-25(26,27)28/h3-13,21,31H,1-2H3/b22-20+
InChIKeyZQYMKAJIIWWJPV-LSDHQDQOSA-N
XLogP5.22
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713063
(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632957
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108697114
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632642
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670696
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108708022
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673649
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673689
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672752
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677562
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699588
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576995

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108673653) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is ZQYMKAJIIWWJPV-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-14-6-7-15(2)19(12-14)22(31)20-21(16-8-10-29-11-9-16)30(24(33)23(20)32)17-4-3-5-18(13-17)34-25(26,27)28/h3-13,21,31H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 468.43 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108673653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).