(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C23H17Cl2N3O4 — CID 108630842

IUPAC(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cccnc2)cc1Cl
InChIInChI=1S/C23H17Cl2N3O4/c1-32-22-16(24)9-14(10-17(22)25)20(29)18-19(13-5-4-7-26-11-13)28(23(31)21(18)30)12-15-6-2-3-8-27-15/h2-11,19,29H,12H2,1H3/b20-18+
InChIKeyNVJCZRHGFGGIPK-CZIZESTLSA-N
MW470.31 g/mol
LogP4.41
Rot. Bonds5

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108630842) has the molecular formula C23H17Cl2N3O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108630842
Molecular FormulaC23H17Cl2N3O4
Molecular Weight470.31 g/mol
Exact Mass469.06
IUPAC Name(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cccnc2)cc1Cl
InChIInChI=1S/C23H17Cl2N3O4/c1-32-22-16(24)9-14(10-17(22)25)20(29)18-19(13-5-4-7-26-11-13)28(23(31)21(18)30)12-15-6-2-3-8-27-15/h2-11,19,29H,12H2,1H3/b20-18+
InChIKeyNVJCZRHGFGGIPK-CZIZESTLSA-N
XLogP4.41
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.41
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-4-methoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108693932
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108640013
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695277
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108639954
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619384
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695203
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576513
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590891
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634357
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600260
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702478
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631039

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108630842) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cccnc2)cc1Cl.
What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NVJCZRHGFGGIPK-CZIZESTLSA-N. The full InChI is InChI=1S/C23H17Cl2N3O4/c1-32-22-16(24)9-14(10-17(22)25)20(29)18-19(13-5-4-7-26-11-13)28(23(31)21(18)30)12-15-6-2-3-8-27-15/h2-11,19,29H,12H2,1H3/b20-18+.
What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 470.31 g/mol, XLogP of 4.41, 5 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-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108630842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).