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

C24H15BrN2O7 — CID 59051682

IUPAC3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C24H15BrN2O7/c25-16-8-4-14(5-9-16)21(28)19-20(13-6-10-17(11-7-13)27(33)34)26(23(30)22(19)29)18-3-1-2-15(12-18)24(31)32/h1-12,20,28H,(H,31,32)/b21-19+
InChIKeyOZUQEWLJIUEUBY-XUTLUUPISA-N
MW523.30 g/mol
LogP4.68
Rot. Bonds5

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

3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 59051682) has the molecular formula C24H15BrN2O7 and a molecular weight of 523.30 g/mol. Its IUPAC name is 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID59051682
Molecular FormulaC24H15BrN2O7
Molecular Weight523.30 g/mol
Exact Mass522.01
IUPAC Name3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2cccc(C(=O)O)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C24H15BrN2O7/c25-16-8-4-14(5-9-16)21(28)19-20(13-6-10-17(11-7-13)27(33)34)26(23(30)22(19)29)18-3-1-2-15(12-18)24(31)32/h1-12,20,28H,(H,31,32)/b21-19+
InChIKeyOZUQEWLJIUEUBY-XUTLUUPISA-N
XLogP4.68
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.30
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6082849
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 59051683
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98317819
3-[(2S)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1496416

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid (CID 59051682) is 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2cccc(C(=O)O)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is OZUQEWLJIUEUBY-XUTLUUPISA-N. The full InChI is InChI=1S/C24H15BrN2O7/c25-16-8-4-14(5-9-16)21(28)19-20(13-6-10-17(11-7-13)27(33)34)26(23(30)22(19)29)18-3-1-2-15(12-18)24(31)32/h1-12,20,28H,(H,31,32)/b21-19+.
What are the key properties of 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 523.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 59051682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).