(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H21BrN2O4 — CID 108674211

IUPAC(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)cc1C
InChIInChI=1S/C25H21BrN2O4/c1-3-32-20-8-7-17(13-15(20)2)23(29)21-22(16-9-11-27-12-10-16)28(25(31)24(21)30)19-6-4-5-18(26)14-19/h4-14,22,29H,3H2,1-2H3/b23-21+
InChIKeyUYWWFXOSVUYXNJ-XTQSDGFTSA-N
MW493.36 g/mol
LogP5.18
Rot. Bonds5

About (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108674211) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108674211
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)cc1C
InChIInChI=1S/C25H21BrN2O4/c1-3-32-20-8-7-17(13-15(20)2)23(29)21-22(16-9-11-27-12-10-16)28(25(31)24(21)30)19-6-4-5-18(26)14-19/h4-14,22,29H,3H2,1-2H3/b23-21+
InChIKeyUYWWFXOSVUYXNJ-XTQSDGFTSA-N
XLogP5.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.18
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-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673689
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592718
(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674173
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628481
4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108674298
(4E)-1-(3-bromophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674169
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674037
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108600718
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597699
(4E)-1-(3-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632299
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592753
(4E)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108717179

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108674211) is (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(Br)c3)C2c2ccncc2)cc1C.
What is the InChIKey of (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is UYWWFXOSVUYXNJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-3-32-20-8-7-17(13-15(20)2)23(29)21-22(16-9-11-27-12-10-16)28(25(31)24(21)30)19-6-4-5-18(26)14-19/h4-14,22,29H,3H2,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 493.36 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108674211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).