4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid

C24H16BrNO5 — CID 98166344

IUPAC4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C24H16BrNO5/c25-17-10-6-14(7-11-17)20-19(21(27)15-4-2-1-3-5-15)22(28)23(29)26(20)18-12-8-16(9-13-18)24(30)31/h1-13,20,27H,(H,30,31)/b21-19+/t20-/m1/s1
InChIKeyVKCMLEKCYRZIHD-YDJIHCHBSA-N
MW478.30 g/mol
LogP4.77
Rot. Bonds4

About 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 98166344) has the molecular formula C24H16BrNO5 and a molecular weight of 478.30 g/mol. Its IUPAC name is 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID98166344
Molecular FormulaC24H16BrNO5
Molecular Weight478.30 g/mol
Exact Mass477.02
IUPAC Name4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C24H16BrNO5/c25-17-10-6-14(7-11-17)20-19(21(27)15-4-2-1-3-5-15)22(28)23(29)26(20)18-12-8-16(9-13-18)24(30)31/h1-13,20,27H,(H,30,31)/b21-19+/t20-/m1/s1
InChIKeyVKCMLEKCYRZIHD-YDJIHCHBSA-N
XLogP4.77
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 54.77
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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Related Compounds

(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 45105869
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605123
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605127
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (CID 98166344) is 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is VKCMLEKCYRZIHD-YDJIHCHBSA-N. The full InChI is InChI=1S/C24H16BrNO5/c25-17-10-6-14(7-11-17)20-19(21(27)15-4-2-1-3-5-15)22(28)23(29)26(20)18-12-8-16(9-13-18)24(30)31/h1-13,20,27H,(H,30,31)/b21-19+/t20-/m1/s1.
What are the key properties of 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 478.30 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 98166344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).