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

C31H32N2O6 — CID 108692342

IUPACethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OCC)cc3)C2c2ccccn2)cc1
InChIInChI=1S/C31H32N2O6/c1-3-5-8-19-39-24-16-14-22(15-17-24)28(34)26-27(25-9-6-7-18-32-25)33(30(36)29(26)35)20-21-10-12-23(13-11-21)31(37)38-4-2/h6-7,9-18,27,34H,3-5,8,19-20H2,1-2H3/b28-26+
InChIKeyXUQOQJHVLNNORP-BYCLXTJYSA-N
MW528.61 g/mol
LogP5.45
Rot. Bonds11

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

ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108692342) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108692342
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Nameethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OCC)cc3)C2c2ccccn2)cc1
InChIInChI=1S/C31H32N2O6/c1-3-5-8-19-39-24-16-14-22(15-17-24)28(34)26-27(25-9-6-7-18-32-25)33(30(36)29(26)35)20-21-10-12-23(13-11-21)31(37)38-4-2/h6-7,9-18,27,34H,3-5,8,19-20H2,1-2H3/b28-26+
InChIKeyXUQOQJHVLNNORP-BYCLXTJYSA-N
XLogP5.45
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692335
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590215
ethyl 4-[[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692313
ethyl 4-[[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692600
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 4-[[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692362
(4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603254
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631005
ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708214
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625413
ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692863

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate (CID 108692342) is ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OCC)cc3)C2c2ccccn2)cc1.
What is the InChIKey of ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is XUQOQJHVLNNORP-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-3-5-8-19-39-24-16-14-22(15-17-24)28(34)26-27(25-9-6-7-18-32-25)33(30(36)29(26)35)20-21-10-12-23(13-11-21)31(37)38-4-2/h6-7,9-18,27,34H,3-5,8,19-20H2,1-2H3/b28-26+.
What are the key properties of ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 528.61 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108692342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).