2-bromo-4-(2-phenylethenyl)benzoic acid

C15H11BrO2 — CID 57235954

IUPAC2-bromo-4-(2-phenylethenyl)benzoic acid
SMILESO=C(O)c1ccc(C=Cc2ccccc2)cc1Br
InChIInChI=1S/C15H11BrO2/c16-14-10-12(8-9-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-10H,(H,17,18)
InChIKeyXLYJLXGWILWKGW-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.32
Rot. Bonds3

About 2-bromo-4-(2-phenylethenyl)benzoic acid

2-bromo-4-(2-phenylethenyl)benzoic acid (PubChem CID 57235954) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-bromo-4-(2-phenylethenyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-phenylethenyl)benzoic acid
PubChem CID57235954
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name2-bromo-4-(2-phenylethenyl)benzoic acid
SMILESO=C(O)c1ccc(C=Cc2ccccc2)cc1Br
InChIInChI=1S/C15H11BrO2/c16-14-10-12(8-9-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-10H,(H,17,18)
InChIKeyXLYJLXGWILWKGW-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(2-phenylethenyl)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

Related Compounds

2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
acetic acid;stilbene
CID 172803728
2,4-dibromobenzoic acid
CID 11896
2-bromoterephthalic acid;dihydrochloride
CID 175123722
4-acetyl-3-bromobenzaldehyde
CID 170904389
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
5-[2-[2-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]phenyl]ethenyl]-2-hydroxybenzoic acid
CID 54231084
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
2-bromo-4-methylbenzoic acid;ethane
CID 143170535

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-phenylethenyl)benzoic acid?
The IUPAC name of 2-bromo-4-(2-phenylethenyl)benzoic acid (CID 57235954) is 2-bromo-4-(2-phenylethenyl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-phenylethenyl)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-phenylethenyl)benzoic acid is O=C(O)c1ccc(C=Cc2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-phenylethenyl)benzoic acid?
The InChIKey is XLYJLXGWILWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c16-14-10-12(8-9-13(14)15(17)18)7-6-11-4-2-1-3-5-11/h1-10H,(H,17,18).
What are the key properties of 2-bromo-4-(2-phenylethenyl)benzoic acid?
2-bromo-4-(2-phenylethenyl)benzoic acid has a molecular weight of 303.16 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-phenylethenyl)benzoic acid is sourced from PubChem (CID 57235954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).