3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid

C20H16FNO5 — CID 3140872

IUPAC3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1cccc(F)c1
InChIInChI=1S/C20H16FNO5/c21-14-8-4-7-13(11-14)17-16(18(25)12-5-2-1-3-6-12)19(26)20(27)22(17)10-9-15(23)24/h1-8,11,17,25H,9-10H2,(H,23,24)
InChIKeyNRJOKSPGTGYSKY-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.72
Rot. Bonds5

About 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid

3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 3140872) has the molecular formula C20H16FNO5 and a molecular weight of 369.35 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID3140872
Molecular FormulaC20H16FNO5
Molecular Weight369.35 g/mol
Exact Mass369.10
IUPAC Name3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1cccc(F)c1
InChIInChI=1S/C20H16FNO5/c21-14-8-4-7-13(11-14)17-16(18(25)12-5-2-1-3-6-12)19(26)20(27)22(17)10-9-15(23)24/h1-8,11,17,25H,9-10H2,(H,23,24)
InChIKeyNRJOKSPGTGYSKY-UHFFFAOYSA-N
XLogP2.72
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.72
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

6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
CID 7430052
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065495
(5S)-1-benzyl-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 26771893
3-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 7447236
(5S)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7098555
4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
CID 7106972
3-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98376692
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
3-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98512563
3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 40601983
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid (CID 3140872) is 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid is O=C(O)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is NRJOKSPGTGYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5/c21-14-8-4-7-13(11-14)17-16(18(25)12-5-2-1-3-6-12)19(26)20(27)22(17)10-9-15(23)24/h1-8,11,17,25H,9-10H2,(H,23,24).
What are the key properties of 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid?
3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 369.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 3140872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).