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

C24H15Cl2NO3 — CID 3502812

IUPAC2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C=C2c2ccccc2)cc1Cl
InChIInChI=1S/C24H15Cl2NO3/c25-18-8-6-15(7-9-18)12-17-13-22(16-4-2-1-3-5-16)27(23(17)28)19-10-11-20(24(29)30)21(26)14-19/h1-14H,(H,29,30)
InChIKeyHSESMEWEGFRHET-UHFFFAOYSA-N
MW436.29 g/mol
LogP6.16
Rot. Bonds4

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

2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (PubChem CID 3502812) has the molecular formula C24H15Cl2NO3 and a molecular weight of 436.29 g/mol. Its IUPAC name is 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
PubChem CID3502812
Molecular FormulaC24H15Cl2NO3
Molecular Weight436.29 g/mol
Exact Mass435.04
IUPAC Name2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C=C2c2ccccc2)cc1Cl
InChIInChI=1S/C24H15Cl2NO3/c25-18-8-6-15(7-9-18)12-17-13-22(16-4-2-1-3-5-16)27(23(17)28)19-10-11-20(24(29)30)21(26)14-19/h1-14H,(H,29,30)
InChIKeyHSESMEWEGFRHET-UHFFFAOYSA-N
XLogP6.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.29
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (CID 3502812) is 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(Cl)cc3)C=C2c2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The InChIKey is HSESMEWEGFRHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2NO3/c25-18-8-6-15(7-9-18)12-17-13-22(16-4-2-1-3-5-16)27(23(17)28)19-10-11-20(24(29)30)21(26)14-19/h1-14H,(H,29,30).
What are the key properties of 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid has a molecular weight of 436.29 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3502812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).