3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid

C15H11BrO3 — CID 44563589

IUPAC3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid
SMILESO=C(O)c1cc(/C=C/c2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H11BrO3/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-9,17H,(H,18,19)/b7-6+
InChIKeyBDZVGZBNKUIMGL-VOTSOKGWSA-N
MW319.15 g/mol
LogP4.02
Rot. Bonds3

About 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid

3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid (PubChem CID 44563589) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid
PubChem CID44563589
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Name3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid
SMILESO=C(O)c1cc(/C=C/c2ccccc2)cc(Br)c1O
InChIInChI=1S/C15H11BrO3/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-9,17H,(H,18,19)/b7-6+
InChIKeyBDZVGZBNKUIMGL-VOTSOKGWSA-N
XLogP4.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid?
The IUPAC name of 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid (CID 44563589) is 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid?
The canonical SMILES for 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid is O=C(O)c1cc(/C=C/c2ccccc2)cc(Br)c1O.
What is the InChIKey of 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid?
The InChIKey is BDZVGZBNKUIMGL-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H11BrO3/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-9,17H,(H,18,19)/b7-6+.
What are the key properties of 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid?
3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid has a molecular weight of 319.15 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-5-[(E)-2-phenylethenyl]benzoic acid is sourced from PubChem (CID 44563589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).