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

C20H15FNO5- — CID 7368232

IUPAC3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
SMILESO=C([O-])CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H16FNO5/c21-14-8-6-12(7-9-14)17-16(18(25)13-4-2-1-3-5-13)19(26)20(27)22(17)11-10-15(23)24/h1-9,17,25H,10-11H2,(H,23,24)/p-1/t17-/m0/s1
InChIKeyQWQMQFVFVHVSAM-KRWDZBQOSA-M
MW368.34 g/mol
LogP1.39
Rot. Bonds5

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

3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 7368232) has the molecular formula C20H15FNO5- and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID7368232
Molecular FormulaC20H15FNO5-
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
SMILESO=C([O-])CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H16FNO5/c21-14-8-6-12(7-9-14)17-16(18(25)13-4-2-1-3-5-13)19(26)20(27)22(17)11-10-15(23)24/h1-9,17,25H,10-11H2,(H,23,24)/p-1/t17-/m0/s1
InChIKeyQWQMQFVFVHVSAM-KRWDZBQOSA-M
XLogP1.39
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7447242
(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6082152
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065493
(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
CID 7106972
6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
CID 7430052
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206392
3-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5452830
4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 5128537
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
CID 7305752
(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 6253435

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate (CID 7368232) is 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate is O=C([O-])CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is QWQMQFVFVHVSAM-KRWDZBQOSA-M. The full InChI is InChI=1S/C20H16FNO5/c21-14-8-6-12(7-9-14)17-16(18(25)13-4-2-1-3-5-13)19(26)20(27)22(17)11-10-15(23)24/h1-9,17,25H,10-11H2,(H,23,24)/p-1/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 368.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 7368232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).