4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid

C14H11BO5 — CID 25010450

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C14H11BO5/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H,16,17)
InChIKeyBYVNFPQXJOQGEM-UHFFFAOYSA-N
MW270.05 g/mol
LogP1.39
Rot. Bonds3

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid (PubChem CID 25010450) has the molecular formula C14H11BO5 and a molecular weight of 270.05 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
PubChem CID25010450
Molecular FormulaC14H11BO5
Molecular Weight270.05 g/mol
Exact Mass270.07
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C14H11BO5/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H,16,17)
InChIKeyBYVNFPQXJOQGEM-UHFFFAOYSA-N
XLogP1.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
ethyl 5-fluoro-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methylbenzoate
CID 67568864
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl]ethanone;[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxyphenyl] formate
CID 162111388
ethane;1-methyl-5-phenoxy-3H-2,1-benzoxaborole
CID 157341473
ethyl 2-(cyclopentylmethoxy)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
CID 162221319
2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-isocyanophenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone hexafluorophosphate
CID 158786876

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid (CID 25010450) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
The InChIKey is BYVNFPQXJOQGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BO5/c16-14(17)9-1-3-11(4-2-9)20-12-5-6-13-10(7-12)8-19-15(13)18/h1-7,18H,8H2,(H,16,17).
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid?
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid has a molecular weight of 270.05 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid is sourced from PubChem (CID 25010450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).