4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

C21H17ClFNO5 — CID 5349060

IUPAC4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H17ClFNO5/c22-14-7-3-13(4-8-14)19(27)17-18(12-5-9-15(23)10-6-12)24(21(29)20(17)28)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/b19-17-
InChIKeyWMJUYQCSTNRIHQ-ZPHPHTNESA-N
MW417.82 g/mol
LogP3.77
Rot. Bonds6

About 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 5349060) has the molecular formula C21H17ClFNO5 and a molecular weight of 417.82 g/mol. Its IUPAC name is 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID5349060
Molecular FormulaC21H17ClFNO5
Molecular Weight417.82 g/mol
Exact Mass417.08
IUPAC Name4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H17ClFNO5/c22-14-7-3-13(4-8-14)19(27)17-18(12-5-9-15(23)10-6-12)24(21(29)20(17)28)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/b19-17-
InChIKeyWMJUYQCSTNRIHQ-ZPHPHTNESA-N
XLogP3.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842881
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842888
(4E)-5-(4-fluorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 5853416
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 126842870
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842877
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842880
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-ethylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842884
1-[2-(dimethylamino)ethyl]-4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310754
4-benzoyl-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310892
4-(4-Bromo-benzoyl)-5-(4-chloro-phenyl)-3-hydroxy-1-methyl-1,5-dihydro-pyrrol-2-one
CID 5336934
4-{(3E)-3-[(4-chlorophenyl)(hydroxy)methylidene]-4,5-dioxo-2-phenylpyrrolidin-1-yl}butanoic acid
CID 5911039
4-benzoyl-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 5310785

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 5349060) is 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(F)cc1.
What is the InChIKey of 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is WMJUYQCSTNRIHQ-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H17ClFNO5/c22-14-7-3-13(4-8-14)19(27)17-18(12-5-9-15(23)10-6-12)24(21(29)20(17)28)11-1-2-16(25)26/h3-10,18,27H,1-2,11H2,(H,25,26)/b19-17-.
What are the key properties of 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 417.82 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 5349060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).