ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

C28H33N3O7 — CID 108692232

IUPACethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3OCC)C2c2ccccn2)CC1
InChIInChI=1S/C28H33N3O7/c1-4-36-19-10-11-20(22(17-19)37-5-2)25(32)23-24(21-9-7-8-14-29-21)31(27(34)26(23)33)18-12-15-30(16-13-18)28(35)38-6-3/h7-11,14,17-18,24,32H,4-6,12-13,15-16H2,1-3H3/b25-23+
InChIKeyWFZIIVRGYIQVPG-WJTDDFOZSA-N
MW523.59 g/mol
LogP3.92
Rot. Bonds8

About ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108692232) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108692232
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Nameethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3OCC)C2c2ccccn2)CC1
InChIInChI=1S/C28H33N3O7/c1-4-36-19-10-11-20(22(17-19)37-5-2)25(32)23-24(21-9-7-8-14-29-21)31(27(34)26(23)33)18-12-15-30(16-13-18)28(35)38-6-3/h7-11,14,17-18,24,32H,4-6,12-13,15-16H2,1-3H3/b25-23+
InChIKeyWFZIIVRGYIQVPG-WJTDDFOZSA-N
XLogP3.92
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692204
ethyl 4-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692256
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627534
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627942
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628029
ethyl 4-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692275
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625911
4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108672694
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627129
propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672520
ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692519
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108692232) is ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3OCC)C2c2ccccn2)CC1.
What is the InChIKey of ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is WFZIIVRGYIQVPG-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-4-36-19-10-11-20(22(17-19)37-5-2)25(32)23-24(21-9-7-8-14-29-21)31(27(34)26(23)33)18-12-15-30(16-13-18)28(35)38-6-3/h7-11,14,17-18,24,32H,4-6,12-13,15-16H2,1-3H3/b25-23+.
What are the key properties of ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108692232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).