methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C26H22N2O5 — CID 108683468

IUPACmethyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C26H22N2O5/c1-3-16-7-9-17(10-8-16)22-21(23(29)18-11-13-27-14-12-18)24(30)25(31)28(22)20-6-4-5-19(15-20)26(32)33-2/h4-15,22,29H,3H2,1-2H3/b23-21+
InChIKeyUXQDGOIXLDJLLZ-XTQSDGFTSA-N
MW442.47 g/mol
LogP4.06
Rot. Bonds5

About methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108683468) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108683468
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C26H22N2O5/c1-3-16-7-9-17(10-8-16)22-21(23(29)18-11-13-27-14-12-18)24(30)25(31)28(22)20-6-4-5-19(15-20)26(32)33-2/h4-15,22,29H,3H2,1-2H3/b23-21+
InChIKeyUXQDGOIXLDJLLZ-XTQSDGFTSA-N
XLogP4.06
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.06
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

methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683454
methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683478
(4E)-1-(3-bromophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674169
N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683795
methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 75617392
methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683430
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714020
propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674094
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208
methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665689

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108683468) is methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCc1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is UXQDGOIXLDJLLZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-3-16-7-9-17(10-8-16)22-21(23(29)18-11-13-27-14-12-18)24(30)25(31)28(22)20-6-4-5-19(15-20)26(32)33-2/h4-15,22,29H,3H2,1-2H3/b23-21+.
What are the key properties of methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108683468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).