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

C21H17ClFNO5 — CID 2889887

IUPAC4-[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)
InChIKeyWMJUYQCSTNRIHQ-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.77
Rot. Bonds6

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

4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 2889887) has the molecular formula C21H17ClFNO5 and a molecular weight of 417.82 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID2889887
Molecular FormulaC21H17ClFNO5
Molecular Weight417.82 g/mol
Exact Mass417.08
IUPAC Name4-[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)
InChIKeyWMJUYQCSTNRIHQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid (CID 2889887) is 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[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-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is WMJUYQCSTNRIHQ-UHFFFAOYSA-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).
What are the key properties of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[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-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 2889887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).