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

C26H24N2O4 — CID 108651604

IUPAC(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1ccccc1C
InChIInChI=1S/C26H24N2O4/c1-16-10-11-21(32-3)20(13-16)24(29)22-23(19-9-5-4-7-17(19)2)28(26(31)25(22)30)15-18-8-6-12-27-14-18/h4-14,23,29H,15H2,1-3H3/b24-22+
InChIKeyOWIXPKXKOYNHIH-ZNTNEXAZSA-N
MW428.49 g/mol
LogP4.33
Rot. Bonds5

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108651604) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108651604
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1ccccc1C
InChIInChI=1S/C26H24N2O4/c1-16-10-11-21(32-3)20(13-16)24(29)22-23(19-9-5-4-7-17(19)2)28(26(31)25(22)30)15-18-8-6-12-27-14-18/h4-14,23,29H,15H2,1-3H3/b24-22+
InChIKeyOWIXPKXKOYNHIH-ZNTNEXAZSA-N
XLogP4.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.33
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-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108651550
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108645398
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108651570
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579794
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162010
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1161974
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448867
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108645377
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828658
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108579846
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122827
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630908

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108651604) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is OWIXPKXKOYNHIH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-16-10-11-21(32-3)20(13-16)24(29)22-23(19-9-5-4-7-17(19)2)28(26(31)25(22)30)15-18-8-6-12-27-14-18/h4-14,23,29H,15H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 428.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).