2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid

C22H14BrFO4 — CID 67335570

IUPAC2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cc(C=Cc2cc(-c3ccc(F)cc3)ccc2C(=O)O)ccc1Br
InChIInChI=1S/C22H14BrFO4/c23-20-10-2-13(11-19(20)22(27)28)1-3-16-12-15(6-9-18(16)21(25)26)14-4-7-17(24)8-5-14/h1-12H,(H,25,26)(H,27,28)
InChIKeyKHLCEHNJXKGWJQ-UHFFFAOYSA-N
MW441.25 g/mol
LogP5.82
Rot. Bonds5

About 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid

2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid (PubChem CID 67335570) has the molecular formula C22H14BrFO4 and a molecular weight of 441.25 g/mol. Its IUPAC name is 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid
PubChem CID67335570
Molecular FormulaC22H14BrFO4
Molecular Weight441.25 g/mol
Exact Mass440.01
IUPAC Name2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cc(C=Cc2cc(-c3ccc(F)cc3)ccc2C(=O)O)ccc1Br
InChIInChI=1S/C22H14BrFO4/c23-20-10-2-13(11-19(20)22(27)28)1-3-16-12-15(6-9-18(16)21(25)26)14-4-7-17(24)8-5-14/h1-12H,(H,25,26)(H,27,28)
InChIKeyKHLCEHNJXKGWJQ-UHFFFAOYSA-N
XLogP5.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.25
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid (CID 67335570) is 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid is O=C(O)c1cc(C=Cc2cc(-c3ccc(F)cc3)ccc2C(=O)O)ccc1Br.
What is the InChIKey of 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid?
The InChIKey is KHLCEHNJXKGWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFO4/c23-20-10-2-13(11-19(20)22(27)28)1-3-16-12-15(6-9-18(16)21(25)26)14-4-7-17(24)8-5-14/h1-12H,(H,25,26)(H,27,28).
What are the key properties of 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid?
2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid has a molecular weight of 441.25 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67335570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).