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

C15H13BO5 — CID 46884350

IUPACmethyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C15H13BO5/c1-19-15(17)10-2-4-12(5-3-10)21-13-6-7-14-11(8-13)9-20-16(14)18/h2-8,18H,9H2,1H3
InChIKeyPABMLERDCICNNG-UHFFFAOYSA-N
MW284.08 g/mol
LogP1.48
Rot. Bonds3

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

methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate (PubChem CID 46884350) has the molecular formula C15H13BO5 and a molecular weight of 284.08 g/mol. Its IUPAC name is methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
PubChem CID46884350
Molecular FormulaC15H13BO5
Molecular Weight284.08 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIInChI=1S/C15H13BO5/c1-19-15(17)10-2-4-12(5-3-10)21-13-6-7-14-11(8-13)9-20-16(14)18/h2-8,18H,9H2,1H3
InChIKeyPABMLERDCICNNG-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
The IUPAC name of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate (CID 46884350) is methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate.
What is the SMILES notation for methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
The canonical SMILES for methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate is COC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1.
What is the InChIKey of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
The InChIKey is PABMLERDCICNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BO5/c1-19-15(17)10-2-4-12(5-3-10)21-13-6-7-14-11(8-13)9-20-16(14)18/h2-8,18H,9H2,1H3.
What are the key properties of methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate?
methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate has a molecular weight of 284.08 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoate is sourced from PubChem (CID 46884350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).