(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C22H14F2N2O3 — CID 108625284

IUPAC(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccccn2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H14F2N2O3/c23-15-10-9-14(12-16(15)24)26-19(17-8-4-5-11-25-17)18(21(28)22(26)29)20(27)13-6-2-1-3-7-13/h1-12,19,27H/b20-18+
InChIKeyDSTQNNKPNUTHSY-CZIZESTLSA-N
MW392.36 g/mol
LogP3.99
Rot. Bonds3

About (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625284) has the molecular formula C22H14F2N2O3 and a molecular weight of 392.36 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108625284
Molecular FormulaC22H14F2N2O3
Molecular Weight392.36 g/mol
Exact Mass392.10
IUPAC Name(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccccn2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C22H14F2N2O3/c23-15-10-9-14(12-16(15)24)26-19(17-8-4-5-11-25-17)18(21(28)22(26)29)20(27)13-6-2-1-3-7-13/h1-12,19,27H/b20-18+
InChIKeyDSTQNNKPNUTHSY-CZIZESTLSA-N
XLogP3.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.99
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

(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625323
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589358
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625297
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627059
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589360
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625281
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624887
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626180
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625387
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625409
4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626797
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672013

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625284) is (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccccn2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is DSTQNNKPNUTHSY-CZIZESTLSA-N. The full InChI is InChI=1S/C22H14F2N2O3/c23-15-10-9-14(12-16(15)24)26-19(17-8-4-5-11-25-17)18(21(28)22(26)29)20(27)13-6-2-1-3-7-13/h1-12,19,27H/b20-18+.
What are the key properties of (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 392.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).