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

C24H16FNO5 — CID 40875505

IUPAC3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)C1=C(O)c1ccccc1
InChIInChI=1S/C24H16FNO5/c25-18-12-5-4-11-17(18)20-19(21(27)14-7-2-1-3-8-14)22(28)23(29)26(20)16-10-6-9-15(13-16)24(30)31/h1-13,20,27H,(H,30,31)/t20-/m1/s1
InChIKeyUBTNXCWBQRHOMO-HXUWFJFHSA-N
MW417.39 g/mol
LogP4.15
Rot. Bonds4

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

3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 40875505) has the molecular formula C24H16FNO5 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID40875505
Molecular FormulaC24H16FNO5
Molecular Weight417.39 g/mol
Exact Mass417.10
IUPAC Name3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)C1=C(O)c1ccccc1
InChIInChI=1S/C24H16FNO5/c25-18-12-5-4-11-17(18)20-19(21(27)14-7-2-1-3-8-14)22(28)23(29)26(20)16-10-6-9-15(13-16)24(30)31/h1-13,20,27H,(H,30,31)/t20-/m1/s1
InChIKeyUBTNXCWBQRHOMO-HXUWFJFHSA-N
XLogP4.15
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.15
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

3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1496416
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649
1-(4-bromophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4890900
(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108680314
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644911
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644718
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680676
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602920
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 108644546
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644910

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (CID 40875505) is 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)C1=C(O)c1ccccc1.
What is the InChIKey of 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is UBTNXCWBQRHOMO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H16FNO5/c25-18-12-5-4-11-17(18)20-19(21(27)14-7-2-1-3-8-14)22(28)23(29)26(20)16-10-6-9-15(13-16)24(30)31/h1-13,20,27H,(H,30,31)/t20-/m1/s1.
What are the key properties of 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 417.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 40875505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).