(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C25H22N2O4 — CID 108576535

IUPAC(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccn2)cc1
InChIInChI=1S/C25H22N2O4/c1-16-6-8-18(9-7-16)23(28)21-22(17-10-12-20(31-2)13-11-17)27(25(30)24(21)29)15-19-5-3-4-14-26-19/h3-14,22,28H,15H2,1-2H3/b23-21+
InChIKeyLDRKXLQRXUXEQR-XTQSDGFTSA-N
MW414.46 g/mol
LogP4.02
Rot. Bonds5

About (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108576535) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108576535
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccn2)cc1
InChIInChI=1S/C25H22N2O4/c1-16-6-8-18(9-7-16)23(28)21-22(17-10-12-20(31-2)13-11-17)27(25(30)24(21)29)15-19-5-3-4-14-26-19/h3-14,22,28H,15H2,1-2H3/b23-21+
InChIKeyLDRKXLQRXUXEQR-XTQSDGFTSA-N
XLogP4.02
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.02
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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576536
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576537
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576528
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576533
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623710
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108639954
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617144
(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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576499
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576521

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108576535) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccn2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is LDRKXLQRXUXEQR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-6-8-18(9-7-16)23(28)21-22(17-10-12-20(31-2)13-11-17)27(25(30)24(21)29)15-19-5-3-4-14-26-19/h3-14,22,28H,15H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 414.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).