(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C24H18ClFN2O5 — CID 108593295

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccncc1
InChIInChI=1S/C24H18ClFN2O5/c1-32-17-4-3-5-18(33-2)19(17)22(29)20-21(13-8-10-27-11-9-13)28(24(31)23(20)30)14-6-7-16(26)15(25)12-14/h3-12,21,29H,1-2H3/b22-20+
InChIKeyDJHWVWVYPUEEKG-LSDHQDQOSA-N
MW468.87 g/mol
LogP4.52
Rot. Bonds5

About (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593295) has the molecular formula C24H18ClFN2O5 and a molecular weight of 468.87 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593295
Molecular FormulaC24H18ClFN2O5
Molecular Weight468.87 g/mol
Exact Mass468.09
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccncc1
InChIInChI=1S/C24H18ClFN2O5/c1-32-17-4-3-5-18(33-2)19(17)22(29)20-21(13-8-10-27-11-9-13)28(24(31)23(20)30)14-6-7-16(26)15(25)12-14/h3-12,21,29H,1-2H3/b22-20+
InChIKeyDJHWVWVYPUEEKG-LSDHQDQOSA-N
XLogP4.52
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-methylphenyl)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678982
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593278
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631960
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593258
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108717721
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591256
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633298
4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633859
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598391
(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584169
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683168
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679128

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593295) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccncc1.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is DJHWVWVYPUEEKG-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18ClFN2O5/c1-32-17-4-3-5-18(33-2)19(17)22(29)20-21(13-8-10-27-11-9-13)28(24(31)23(20)30)14-6-7-16(26)15(25)12-14/h3-12,21,29H,1-2H3/b22-20+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 468.87 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).