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

C25H21ClN2O4 — CID 108625975

IUPAC(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccccn2)ccc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-14-7-8-15(2)19(12-14)28-22(18-6-4-5-11-27-18)21(24(30)25(28)31)23(29)16-9-10-17(26)20(13-16)32-3/h4-13,22,29H,1-3H3/b23-21-
InChIKeyCBXNEKIZSPJPJK-LNVKXUELSA-N
MW448.91 g/mol
LogP4.99
Rot. Bonds4

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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625975) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108625975
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccccn2)ccc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-14-7-8-15(2)19(12-14)28-22(18-6-4-5-11-27-18)21(24(30)25(28)31)23(29)16-9-10-17(26)20(13-16)32-3/h4-13,22,29H,1-3H3/b23-21-
InChIKeyCBXNEKIZSPJPJK-LNVKXUELSA-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-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625988
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590022
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625454
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625715
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590630
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575983
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589848
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625775
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723778
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625562
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625975) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccccn2)ccc1Cl.
What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is CBXNEKIZSPJPJK-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-14-7-8-15(2)19(12-14)28-22(18-6-4-5-11-27-18)21(24(30)25(28)31)23(29)16-9-10-17(26)20(13-16)32-3/h4-13,22,29H,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-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 (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).