3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid

C24H15BrFNO5 — CID 1496416

IUPAC3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C24H15BrFNO5/c25-15-10-8-13(9-11-15)21(28)19-20(17-6-1-2-7-18(17)26)27(23(30)22(19)29)16-5-3-4-14(12-16)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m1/s1
InChIKeyPJGQIYAJGYQEKK-HXUWFJFHSA-N
MW496.29 g/mol
LogP4.91
Rot. Bonds4

About 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid

3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 1496416) has the molecular formula C24H15BrFNO5 and a molecular weight of 496.29 g/mol. Its IUPAC name is 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID1496416
Molecular FormulaC24H15BrFNO5
Molecular Weight496.29 g/mol
Exact Mass495.01
IUPAC Name3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C24H15BrFNO5/c25-15-10-8-13(9-11-15)21(28)19-20(17-6-1-2-7-18(17)26)27(23(30)22(19)29)16-5-3-4-14(12-16)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m1/s1
InChIKeyPJGQIYAJGYQEKK-HXUWFJFHSA-N
XLogP4.91
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 54.91
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'}

Analyze 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 40875505
1-(4-bromophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4890900
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 59051682
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1106649
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644875
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid (CID 1496416) is 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is PJGQIYAJGYQEKK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H15BrFNO5/c25-15-10-8-13(9-11-15)21(28)19-20(17-6-1-2-7-18(17)26)27(23(30)22(19)29)16-5-3-4-14(12-16)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m1/s1.
What are the key properties of 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 496.29 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 1496416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).