propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C26H21FN2O5 — CID 108672535

IUPACpropyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H21FN2O5/c1-2-14-34-26(33)17-6-5-7-19(15-17)29-22(20-8-3-4-13-28-20)21(24(31)25(29)32)23(30)16-9-11-18(27)12-10-16/h3-13,15,22,30H,2,14H2,1H3/b23-21+
InChIKeyIOLBZQNBLHPJCQ-XTQSDGFTSA-N
MW460.46 g/mol
LogP4.41
Rot. Bonds6

About propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672535) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108672535
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Namepropyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H21FN2O5/c1-2-14-34-26(33)17-6-5-7-19(15-17)29-22(20-8-3-4-13-28-20)21(24(31)25(29)32)23(30)16-9-11-18(27)12-10-16/h3-13,15,22,30H,2,14H2,1H3/b23-21+
InChIKeyIOLBZQNBLHPJCQ-XTQSDGFTSA-N
XLogP4.41
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.41
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-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672558
propyl 3-[(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672572
propyl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672573
propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672618
propyl 3-[(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672565
propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672520
propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672492
propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672663
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672013
propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673284
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626367
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625413

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672535) is propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccccn2)c1.
What is the InChIKey of propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is IOLBZQNBLHPJCQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-2-14-34-26(33)17-6-5-7-19(15-17)29-22(20-8-3-4-13-28-20)21(24(31)25(29)32)23(30)16-9-11-18(27)12-10-16/h3-13,15,22,30H,2,14H2,1H3/b23-21+.
What are the key properties of propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 460.46 g/mol, XLogP of 4.41, 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-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).