propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

C26H22N2O5 — CID 108673284

IUPACpropyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccnc2)c1
InChIInChI=1S/C26H22N2O5/c1-2-14-33-26(32)18-10-6-12-20(15-18)28-22(19-11-7-13-27-16-19)21(24(30)25(28)31)23(29)17-8-4-3-5-9-17/h3-13,15-16,22,29H,2,14H2,1H3/b23-21+
InChIKeyQAAZYKKPZSFDSF-XTQSDGFTSA-N
MW442.47 g/mol
LogP4.27
Rot. Bonds6

About propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108673284) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
PubChem CID108673284
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namepropyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccnc2)c1
InChIInChI=1S/C26H22N2O5/c1-2-14-33-26(32)18-10-6-12-20(15-18)28-22(19-11-7-13-27-16-19)21(24(30)25(28)31)23(29)17-8-4-3-5-9-17/h3-13,15-16,22,29H,2,14H2,1H3/b23-21+
InChIKeyQAAZYKKPZSFDSF-XTQSDGFTSA-N
XLogP4.27
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.27
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

propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673323
propyl 3-[(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673278
propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714020
propyl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673281
propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673346
propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678159
propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673498
propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678210
propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678183
propyl 4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673456
propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714005
propyl 3-[(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678177

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108673284) is propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccnc2)c1.
What is the InChIKey of propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The InChIKey is QAAZYKKPZSFDSF-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-2-14-33-26(32)18-10-6-12-20(15-18)28-22(19-11-7-13-27-16-19)21(24(30)25(28)31)23(29)17-8-4-3-5-9-17/h3-13,15-16,22,29H,2,14H2,1H3/b23-21+.
What are the key properties of propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108673284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).