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

C24H17FN2O5 — CID 23794178

IUPACmethyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1
InChIInChI=1S/C24H17FN2O5/c1-32-24(31)16-7-5-14(6-8-16)20-19(21(28)15-9-11-17(25)12-10-15)22(29)23(30)27(20)18-4-2-3-13-26-18/h2-13,20,28H,1H3/b21-19-
InChIKeyZVFGEYDMNBGGNG-VZCXRCSSSA-N
MW432.41 g/mol
LogP3.63
Rot. Bonds4

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

methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate (PubChem CID 23794178) has the molecular formula C24H17FN2O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate
PubChem CID23794178
Molecular FormulaC24H17FN2O5
Molecular Weight432.41 g/mol
Exact Mass432.11
IUPAC Namemethyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1
InChIInChI=1S/C24H17FN2O5/c1-32-24(31)16-7-5-14(6-8-16)20-19(21(28)15-9-11-17(25)12-10-15)22(29)23(30)27(20)18-4-2-3-13-26-18/h2-13,20,28H,1H3/b21-19-
InChIKeyZVFGEYDMNBGGNG-VZCXRCSSSA-N
XLogP3.63
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.63
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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5436661
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5451270
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40929434
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40504177
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 11918434
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6751757
methyl 4-[(3E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 18829176
methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3695633
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6618032
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639215

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate (CID 23794178) is methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccccn2)cc1.
What is the InChIKey of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate?
The InChIKey is ZVFGEYDMNBGGNG-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H17FN2O5/c1-32-24(31)16-7-5-14(6-8-16)20-19(21(28)15-9-11-17(25)12-10-15)22(29)23(30)27(20)18-4-2-3-13-26-18/h2-13,20,28H,1H3/b21-19-.
What are the key properties of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate?
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate has a molecular weight of 432.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxo-1-pyridin-2-ylpyrrolidin-2-yl]benzoate is sourced from PubChem (CID 23794178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).