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

C24H19ClN2O5 — CID 108632894

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2ccncc2)cc1
InChIInChI=1S/C24H19ClN2O5/c1-31-16-5-3-15(4-6-16)27-21(14-9-11-26-12-10-14)20(23(29)24(27)30)22(28)18-13-17(32-2)7-8-19(18)25/h3-13,21,28H,1-2H3/b22-20+
InChIKeyJTGHMIACMFPGHL-LSDHQDQOSA-N
MW450.88 g/mol
LogP4.38
Rot. Bonds5

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632894) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632894
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2ccncc2)cc1
InChIInChI=1S/C24H19ClN2O5/c1-31-16-5-3-15(4-6-16)27-21(14-9-11-26-12-10-14)20(23(29)24(27)30)22(28)18-13-17(32-2)7-8-19(18)25/h3-13,21,28H,1-2H3/b22-20+
InChIKeyJTGHMIACMFPGHL-LSDHQDQOSA-N
XLogP4.38
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.38
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'}

Analyze (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633461
N-[3-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108594070
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633205
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633298
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634954
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575858
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671937
methyl 4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683396
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637948
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582236
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638573
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632894) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2ccncc2)cc1.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is JTGHMIACMFPGHL-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-31-16-5-3-15(4-6-16)27-21(14-9-11-26-12-10-14)20(23(29)24(27)30)22(28)18-13-17(32-2)7-8-19(18)25/h3-13,21,28H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 450.88 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).