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

C28H26N2O6 — CID 108673323

IUPACpropyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)C2c2cccnc2)c1
InChIInChI=1S/C28H26N2O6/c1-3-15-36-28(34)19-7-5-9-21(16-19)30-24(20-8-6-14-29-17-20)23(26(32)27(30)33)25(31)18-10-12-22(13-11-18)35-4-2/h5-14,16-17,24,31H,3-4,15H2,1-2H3/b25-23+
InChIKeyWMXQOVBUCPDQLP-WJTDDFOZSA-N
MW486.52 g/mol
LogP4.67
Rot. Bonds8

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

propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108673323) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
PubChem CID108673323
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Namepropyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)C2c2cccnc2)c1
InChIInChI=1S/C28H26N2O6/c1-3-15-36-28(34)19-7-5-9-21(16-19)30-24(20-8-6-14-29-17-20)23(26(32)27(30)33)25(31)18-10-12-22(13-11-18)35-4-2/h5-14,16-17,24,31H,3-4,15H2,1-2H3/b25-23+
InChIKeyWMXQOVBUCPDQLP-WJTDDFOZSA-N
XLogP4.67
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673284
propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673498
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628795
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590736
(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590726
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590764
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629490
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591519
propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708615
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628882
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

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108673323) is propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)C2c2cccnc2)c1.
What is the InChIKey of propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The InChIKey is WMXQOVBUCPDQLP-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-3-15-36-28(34)19-7-5-9-21(16-19)30-24(20-8-6-14-29-17-20)23(26(32)27(30)33)25(31)18-10-12-22(13-11-18)35-4-2/h5-14,16-17,24,31H,3-4,15H2,1-2H3/b25-23+.
What are the key properties of propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 486.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108673323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).