(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H21ClN2O5 — CID 108590079

IUPAC(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2C)C1c1ccccn1
InChIInChI=1S/C25H21ClN2O5/c1-14-13-15(26)10-11-17(14)28-22(16-7-4-5-12-27-16)21(24(30)25(28)31)23(29)20-18(32-2)8-6-9-19(20)33-3/h4-13,22,29H,1-3H3/b23-21+
InChIKeyMPEHPFIUQZDTOL-XTQSDGFTSA-N
MW464.91 g/mol
LogP4.69
Rot. Bonds5

About (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590079) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590079
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2C)C1c1ccccn1
InChIInChI=1S/C25H21ClN2O5/c1-14-13-15(26)10-11-17(14)28-22(16-7-4-5-12-27-16)21(24(30)25(28)31)23(29)20-18(32-2)8-6-9-19(20)33-3/h4-13,22,29H,1-3H3/b23-21+
InChIKeyMPEHPFIUQZDTOL-XTQSDGFTSA-N
XLogP4.69
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.69
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-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590022
(4E)-1-(3-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626380
(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655259
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590053
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626467
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625883
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626539
(4E)-1-(3-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626344
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593842
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625715

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590079) is (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(Cl)cc2C)C1c1ccccn1.
What is the InChIKey of (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is MPEHPFIUQZDTOL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-14-13-15(26)10-11-17(14)28-22(16-7-4-5-12-27-16)21(24(30)25(28)31)23(29)20-18(32-2)8-6-9-19(20)33-3/h4-13,22,29H,1-3H3/b23-21+.
What are the key properties of (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 464.91 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).