2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

C24H16N2O6 — CID 6617588

IUPAC2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)ccc1O
InChIInChI=1S/C24H16N2O6/c27-22-11-10-19(14-20(22)24(29)30)25-21(16-4-2-1-3-5-16)13-17(23(25)28)12-15-6-8-18(9-7-15)26(31)32/h1-14,27H,(H,29,30)
InChIKeyHPBQRBYTAQDKKI-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.47
Rot. Bonds5

About 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (PubChem CID 6617588) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
PubChem CID6617588
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)ccc1O
InChIInChI=1S/C24H16N2O6/c27-22-11-10-19(14-20(22)24(29)30)25-21(16-4-2-1-3-5-16)13-17(23(25)28)12-15-6-8-18(9-7-15)26(31)32/h1-14,27H,(H,29,30)
InChIKeyHPBQRBYTAQDKKI-UHFFFAOYSA-N
XLogP4.47
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (CID 6617588) is 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is O=C(O)c1cc(N2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The InChIKey is HPBQRBYTAQDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c27-22-11-10-19(14-20(22)24(29)30)25-21(16-4-2-1-3-5-16)13-17(23(25)28)12-15-6-8-18(9-7-15)26(31)32/h1-14,27H,(H,29,30).
What are the key properties of 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid has a molecular weight of 428.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6617588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).