ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate

C27H23FN2O5 — CID 108692335

IUPACethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccccn2)cc1
InChIInChI=1S/C27H23FN2O5/c1-3-35-27(34)18-9-7-17(8-10-18)15-30-23(21-6-4-5-13-29-21)22(25(32)26(30)33)24(31)19-11-12-20(28)16(2)14-19/h4-14,23,31H,3,15H2,1-2H3/b24-22-
InChIKeyRQMDOOPMAYYNMQ-GYHWCHFESA-N
MW474.49 g/mol
LogP4.33
Rot. Bonds6

About ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108692335) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108692335
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Nameethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccccn2)cc1
InChIInChI=1S/C27H23FN2O5/c1-3-35-27(34)18-9-7-17(8-10-18)15-30-23(21-6-4-5-13-29-21)22(25(32)26(30)33)24(31)19-11-12-20(28)16(2)14-19/h4-14,23,31H,3,15H2,1-2H3/b24-22-
InChIKeyRQMDOOPMAYYNMQ-GYHWCHFESA-N
XLogP4.33
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.33
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

ethyl 4-[[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692342
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628335
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)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627232
ethyl 4-[[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692313
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628373
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590215
ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694469
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588844
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645316

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate (CID 108692335) is ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(F)c(C)c3)C2c2ccccn2)cc1.
What is the InChIKey of ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is RQMDOOPMAYYNMQ-GYHWCHFESA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-3-35-27(34)18-9-7-17(8-10-18)15-30-23(21-6-4-5-13-29-21)22(25(32)26(30)33)24(31)19-11-12-20(28)16(2)14-19/h4-14,23,31H,3,15H2,1-2H3/b24-22-.
What are the key properties of ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 474.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108692335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).