1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone

C16H15BO4 — CID 162662140

IUPAC1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H15BO4/c1-10(18)11-2-4-12(5-3-11)16(19)13-6-7-14-9-21-17(20)15(14)8-13/h2-8,16,19-20H,9H2,1H3
InChIKeyYLHLZEOPEAXWLN-UHFFFAOYSA-N
MW282.10 g/mol
LogP1.19
Rot. Bonds3

About 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone

1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone (PubChem CID 162662140) has the molecular formula C16H15BO4 and a molecular weight of 282.10 g/mol. Its IUPAC name is 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
PubChem CID162662140
Molecular FormulaC16H15BO4
Molecular Weight282.10 g/mol
Exact Mass282.11
IUPAC Name1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H15BO4/c1-10(18)11-2-4-12(5-3-11)16(19)13-6-7-14-9-21-17(20)15(14)8-13/h2-8,16,19-20H,9H2,1H3
InChIKeyYLHLZEOPEAXWLN-UHFFFAOYSA-N
XLogP1.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 51.19
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

2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162648491
1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026
tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
CID 71008717
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
CID 171345515
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine
CID 167622711
1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole
CID 58404165
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone (CID 162662140) is 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone is CC(=O)c1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone?
The InChIKey is YLHLZEOPEAXWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO4/c1-10(18)11-2-4-12(5-3-11)16(19)13-6-7-14-9-21-17(20)15(14)8-13/h2-8,16,19-20H,9H2,1H3.
What are the key properties of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone?
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone has a molecular weight of 282.10 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 162662140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).