4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid

C24H16N2O7 — CID 4979093

IUPAC4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)cc2)C(c2ccccc2)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O7/c27-21(15-6-12-18(13-7-15)26(32)33)19-20(14-4-2-1-3-5-14)25(23(29)22(19)28)17-10-8-16(9-11-17)24(30)31/h1-13,20,27H,(H,30,31)
InChIKeyVVZNLTASCDZBBE-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.92
Rot. Bonds5

About 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid

4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid (PubChem CID 4979093) has the molecular formula C24H16N2O7 and a molecular weight of 444.40 g/mol. Its IUPAC name is 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
PubChem CID4979093
Molecular FormulaC24H16N2O7
Molecular Weight444.40 g/mol
Exact Mass444.10
IUPAC Name4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)cc2)C(c2ccccc2)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O7/c27-21(15-6-12-18(13-7-15)26(32)33)19-20(14-4-2-1-3-5-14)25(23(29)22(19)28)17-10-8-16(9-11-17)24(30)31/h1-13,20,27H,(H,30,31)
InChIKeyVVZNLTASCDZBBE-UHFFFAOYSA-N
XLogP3.92
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.92
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

(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108585576
ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 98375233
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647450

Frequently Asked Questions

What is the IUPAC name of 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid (CID 4979093) is 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2ccc(C(=O)O)cc2)C(c2ccccc2)C1=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
The InChIKey is VVZNLTASCDZBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O7/c27-21(15-6-12-18(13-7-15)26(32)33)19-20(14-4-2-1-3-5-14)25(23(29)22(19)28)17-10-8-16(9-11-17)24(30)31/h1-13,20,27H,(H,30,31).
What are the key properties of 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid?
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid has a molecular weight of 444.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 4979093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).