(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C25H19F3N2O4 — CID 108692899

IUPAC(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccncc1
InChIInChI=1S/C25H19F3N2O4/c1-34-19-8-3-2-7-18(19)22(31)20-21(16-9-11-29-12-10-16)30(24(33)23(20)32)14-15-5-4-6-17(13-15)25(26,27)28/h2-13,21,31H,14H2,1H3/b22-20+
InChIKeyHOFZZMRTCUKKOH-LSDHQDQOSA-N
MW468.43 g/mol
LogP4.73
Rot. Bonds5

About (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108692899) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108692899
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccncc1
InChIInChI=1S/C25H19F3N2O4/c1-34-19-8-3-2-7-18(19)22(31)20-21(16-9-11-29-12-10-16)30(24(33)23(20)32)14-15-5-4-6-17(13-15)25(26,27)28/h2-13,21,31H,14H2,1H3/b22-20+
InChIKeyHOFZZMRTCUKKOH-LSDHQDQOSA-N
XLogP4.73
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.73
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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692701
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709011
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699662
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692948
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694564
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108640154
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108712363
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692967
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692665
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594243
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594363
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828658

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108692899) is (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccncc1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is HOFZZMRTCUKKOH-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-34-19-8-3-2-7-18(19)22(31)20-21(16-9-11-29-12-10-16)30(24(33)23(20)32)14-15-5-4-6-17(13-15)25(26,27)28/h2-13,21,31H,14H2,1H3/b22-20+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 468.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108692899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).