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

C25H19Cl2FN2O5 — CID 108628407

IUPAC(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccn2)c(OC)c1Cl
InChIInChI=1S/C25H19Cl2FN2O5/c1-34-23-15(11-16(26)24(35-2)19(23)27)21(31)18-20(17-5-3-4-10-29-17)30(25(33)22(18)32)12-13-6-8-14(28)9-7-13/h3-11,20,31H,12H2,1-2H3/b21-18+
InChIKeyKCHRBGNKPXTNOA-DYTRJAOYSA-N
MW517.34 g/mol
LogP5.17
Rot. Bonds6

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108628407) has the molecular formula C25H19Cl2FN2O5 and a molecular weight of 517.34 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108628407
Molecular FormulaC25H19Cl2FN2O5
Molecular Weight517.34 g/mol
Exact Mass516.07
IUPAC Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccn2)c(OC)c1Cl
InChIInChI=1S/C25H19Cl2FN2O5/c1-34-23-15(11-16(26)24(35-2)19(23)27)21(31)18-20(17-5-3-4-10-29-17)30(25(33)22(18)32)12-13-6-8-14(28)9-7-13/h3-11,20,31H,12H2,1-2H3/b21-18+
InChIKeyKCHRBGNKPXTNOA-DYTRJAOYSA-N
XLogP5.17
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.34
LogP ≤ 55.17
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)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627267
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590388
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108696119
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625702
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590275
(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628347
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695277
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628373
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(4E)-1-(3-chlorophenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626397

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108628407) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccn2)c(OC)c1Cl.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is KCHRBGNKPXTNOA-DYTRJAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O5/c1-34-23-15(11-16(26)24(35-2)19(23)27)21(31)18-20(17-5-3-4-10-29-17)30(25(33)22(18)32)12-13-6-8-14(28)9-7-13/h3-11,20,31H,12H2,1-2H3/b21-18+.
What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 517.34 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108628407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).