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

C25H21N3O5 — CID 108672618

IUPACpropyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccn2)cc1
InChIInChI=1S/C25H21N3O5/c1-2-15-33-25(32)17-6-8-18(9-7-17)28-21(19-5-3-4-12-27-19)20(23(30)24(28)31)22(29)16-10-13-26-14-11-16/h3-14,21,29H,2,15H2,1H3/b22-20+
InChIKeyBEKMDJHSLIVMCB-LSDHQDQOSA-N
MW443.46 g/mol
LogP3.67
Rot. Bonds6

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

propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672618) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108672618
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namepropyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccn2)cc1
InChIInChI=1S/C25H21N3O5/c1-2-15-33-25(32)17-6-8-18(9-7-17)28-21(19-5-3-4-12-27-19)20(23(30)24(28)31)22(29)16-10-13-26-14-11-16/h3-14,21,29H,2,15H2,1H3/b22-20+
InChIKeyBEKMDJHSLIVMCB-LSDHQDQOSA-N
XLogP3.67
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.67
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 4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672644
propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672583
propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672613
propyl 3-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672535
propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672663
propyl 4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672585
propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678368
propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673498
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
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625413
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589172

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672618) is propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccn2)cc1.
What is the InChIKey of propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is BEKMDJHSLIVMCB-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-2-15-33-25(32)17-6-8-18(9-7-17)28-21(19-5-3-4-12-27-19)20(23(30)24(28)31)22(29)16-10-13-26-14-11-16/h3-14,21,29H,2,15H2,1H3/b22-20+.
What are the key properties of propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 443.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).