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

C24H15ClN2O5 — CID 6617568

IUPAC2-chloro-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)ccc1Cl
InChIInChI=1S/C24H15ClN2O5/c25-21-11-10-19(14-20(21)24(29)30)26-22(16-4-2-1-3-5-16)13-17(23(26)28)12-15-6-8-18(9-7-15)27(31)32/h1-14H,(H,29,30)
InChIKeyFZKKLDBGEDHOGS-UHFFFAOYSA-N
MW446.85 g/mol
LogP5.42
Rot. Bonds5

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

2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (PubChem CID 6617568) has the molecular formula C24H15ClN2O5 and a molecular weight of 446.85 g/mol. Its IUPAC name is 2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
PubChem CID6617568
Molecular FormulaC24H15ClN2O5
Molecular Weight446.85 g/mol
Exact Mass446.07
IUPAC Name2-chloro-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)ccc1Cl
InChIInChI=1S/C24H15ClN2O5/c25-21-11-10-19(14-20(21)24(29)30)26-22(16-4-2-1-3-5-16)13-17(23(26)28)12-15-6-8-18(9-7-15)27(31)32/h1-14H,(H,29,30)
InChIKeyFZKKLDBGEDHOGS-UHFFFAOYSA-N
XLogP5.42
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (CID 6617568) is 2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-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)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The InChIKey is FZKKLDBGEDHOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O5/c25-21-11-10-19(14-20(21)24(29)30)26-22(16-4-2-1-3-5-16)13-17(23(26)28)12-15-6-8-18(9-7-15)27(31)32/h1-14H,(H,29,30).
What are the key properties of 2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid has a molecular weight of 446.85 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6617568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).