4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid

C15H10BrClO2 — CID 23141451

IUPAC4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H10BrClO2/c16-14-8-5-12(15(18)19)9-11(14)4-1-10-2-6-13(17)7-3-10/h1-9H,(H,18,19)/b4-1+
InChIKeySEJGJIGORUXACV-DAFODLJHSA-N
MW337.60 g/mol
LogP4.97
Rot. Bonds3

About 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid

4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid (PubChem CID 23141451) has the molecular formula C15H10BrClO2 and a molecular weight of 337.60 g/mol. Its IUPAC name is 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid
PubChem CID23141451
Molecular FormulaC15H10BrClO2
Molecular Weight337.60 g/mol
Exact Mass335.96
IUPAC Name4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H10BrClO2/c16-14-8-5-12(15(18)19)9-11(14)4-1-10-2-6-13(17)7-3-10/h1-9H,(H,18,19)/b4-1+
InChIKeySEJGJIGORUXACV-DAFODLJHSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid (CID 23141451) is 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid is O=C(O)c1ccc(Br)c(/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid?
The InChIKey is SEJGJIGORUXACV-DAFODLJHSA-N. The full InChI is InChI=1S/C15H10BrClO2/c16-14-8-5-12(15(18)19)9-11(14)4-1-10-2-6-13(17)7-3-10/h1-9H,(H,18,19)/b4-1+.
What are the key properties of 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid?
4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid has a molecular weight of 337.60 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 23141451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).