[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid

C10H11BO5 — CID 175548515

IUPAC[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid
SMILESCC(=Cc1ccc(O)cc1)C(=O)OB(O)O
InChIInChI=1S/C10H11BO5/c1-7(10(13)16-11(14)15)6-8-2-4-9(12)5-3-8/h2-6,12,14-15H,1H3
InChIKeyCFOBWQHBHSBOKD-UHFFFAOYSA-N
MW222.00 g/mol
LogP0.31
Rot. Bonds3

About [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid

[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid (PubChem CID 175548515) has the molecular formula C10H11BO5 and a molecular weight of 222.00 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid
PubChem CID175548515
Molecular FormulaC10H11BO5
Molecular Weight222.00 g/mol
Exact Mass222.07
IUPAC Name[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid
SMILESCC(=Cc1ccc(O)cc1)C(=O)OB(O)O
InChIInChI=1S/C10H11BO5/c1-7(10(13)16-11(14)15)6-8-2-4-9(12)5-3-8/h2-6,12,14-15H,1H3
InChIKeyCFOBWQHBHSBOKD-UHFFFAOYSA-N
XLogP0.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.00
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxyphenyl)-N,2-dimethylprop-2-enamide
CID 118606325
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid
CID 15965811
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enyl] acetate
CID 14320460
2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide
CID 54059819
(E)-4-(4-hydroxyphenyl)-3-methyl-1-(4-methylphenyl)but-3-en-2-one
CID 159020856
methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate
CID 118603699
(Z)-3-(4-hydroxyphenyl)-2-methylprop-2-enenitrile
CID 131354585

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid?
The IUPAC name of [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid (CID 175548515) is [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid.
What is the SMILES notation for [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid?
The canonical SMILES for [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid is CC(=Cc1ccc(O)cc1)C(=O)OB(O)O.
What is the InChIKey of [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid?
The InChIKey is CFOBWQHBHSBOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO5/c1-7(10(13)16-11(14)15)6-8-2-4-9(12)5-3-8/h2-6,12,14-15H,1H3.
What are the key properties of [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid?
[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid has a molecular weight of 222.00 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]oxyboronic acid is sourced from PubChem (CID 175548515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).