(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C22H12Cl2F2N2O3 — CID 108626973

IUPAC(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2F)C(c2ccccn2)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H12Cl2F2N2O3/c23-13-6-4-11(9-14(13)24)20(29)18-19(16-3-1-2-8-27-16)28(22(31)21(18)30)17-7-5-12(25)10-15(17)26/h1-10,19,29H/b20-18+
InChIKeyLMSUEKHVLCVVSC-CZIZESTLSA-N
MW461.25 g/mol
LogP5.29
Rot. Bonds3

About (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626973) has the molecular formula C22H12Cl2F2N2O3 and a molecular weight of 461.25 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108626973
Molecular FormulaC22H12Cl2F2N2O3
Molecular Weight461.25 g/mol
Exact Mass460.02
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2F)C(c2ccccn2)/C1=C(\O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H12Cl2F2N2O3/c23-13-6-4-11(9-14(13)24)20(29)18-19(16-3-1-2-8-27-16)28(22(31)21(18)30)17-7-5-12(25)10-15(17)26/h1-10,19,29H/b20-18+
InChIKeyLMSUEKHVLCVVSC-CZIZESTLSA-N
XLogP5.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.25
LogP ≤ 55.29
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)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639652
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627059
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626937
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723210
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588933
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590022
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625715
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626710
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625219
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655664
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625387
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589358

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626973) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2F)C(c2ccccn2)/C1=C(\O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is LMSUEKHVLCVVSC-CZIZESTLSA-N. The full InChI is InChI=1S/C22H12Cl2F2N2O3/c23-13-6-4-11(9-14(13)24)20(29)18-19(16-3-1-2-8-27-16)28(22(31)21(18)30)17-7-5-12(25)10-15(17)26/h1-10,19,29H/b20-18+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 461.25 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).