3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid

C14H11BrO4 — CID 82801751

IUPAC3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccccc2CO)c(Br)c1
InChIInChI=1S/C14H11BrO4/c15-11-7-9(14(17)18)5-6-13(11)19-12-4-2-1-3-10(12)8-16/h1-7,16H,8H2,(H,17,18)
InChIKeyFUAAGAYSOYWWRS-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.43
Rot. Bonds4

About 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid

3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid (PubChem CID 82801751) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid
PubChem CID82801751
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Name3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccccc2CO)c(Br)c1
InChIInChI=1S/C14H11BrO4/c15-11-7-9(14(17)18)5-6-13(11)19-12-4-2-1-3-10(12)8-16/h1-7,16H,8H2,(H,17,18)
InChIKeyFUAAGAYSOYWWRS-UHFFFAOYSA-N
XLogP3.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N'-hydroxy-4-[2-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 82799625
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
2-[2-(2,4-dibromophenoxy)phenyl]acetic acid
CID 15581881
5-chloro-2-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 63652911
2-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 63653260
3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107661525
3-amino-4-[2-(2-hydroxyethyl)phenoxy]benzoic acid
CID 107713832
6-[2-(hydroxymethyl)phenoxy]pyridine-3-carboxylic acid
CID 55245031
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
[2-(2-bromo-4-fluorophenoxy)-5-fluorophenyl]methanol
CID 43313412
[2-(2-bromo-4-chloro-5-fluorophenoxy)phenyl]methanol
CID 114042695

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid (CID 82801751) is 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccccc2CO)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid?
The InChIKey is FUAAGAYSOYWWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4/c15-11-7-9(14(17)18)5-6-13(11)19-12-4-2-1-3-10(12)8-16/h1-7,16H,8H2,(H,17,18).
What are the key properties of 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid?
3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid has a molecular weight of 323.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid is sourced from PubChem (CID 82801751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).