(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H21ClN2O4 — CID 108589504

IUPAC(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccccn2)c(C)c1
InChIInChI=1S/C25H21ClN2O4/c1-14-13-16(32-3)10-11-17(14)23(29)21-22(19-8-4-5-12-27-19)28(25(31)24(21)30)20-9-6-7-18(26)15(20)2/h4-13,22,29H,1-3H3/b23-21+
InChIKeyWYQIJYARGKSBBH-XTQSDGFTSA-N
MW448.91 g/mol
LogP4.99
Rot. Bonds4

About (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589504) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589504
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccccn2)c(C)c1
InChIInChI=1S/C25H21ClN2O4/c1-14-13-16(32-3)10-11-17(14)23(29)21-22(19-8-4-5-12-27-19)28(25(31)24(21)30)20-9-6-7-18(26)15(20)2/h4-13,22,29H,1-3H3/b23-21+
InChIKeyWYQIJYARGKSBBH-XTQSDGFTSA-N
XLogP4.99
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626413
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589897
(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715903
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625737
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651211
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122
(4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108701019
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624863
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626432
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625109
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589928
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589534

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589504) is (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Cl)c3C)C2c2ccccn2)c(C)c1.
What is the InChIKey of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is WYQIJYARGKSBBH-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-14-13-16(32-3)10-11-17(14)23(29)21-22(19-8-4-5-12-27-19)28(25(31)24(21)30)20-9-6-7-18(26)15(20)2/h4-13,22,29H,1-3H3/b23-21+.
What are the key properties of (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 448.91 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).