[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid

C11H15BO5 — CID 90360455

IUPAC[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
SMILESCCOC(=O)Cc1ccc(OC)c(B(O)O)c1
InChIInChI=1S/C11H15BO5/c1-3-17-11(13)7-8-4-5-10(16-2)9(6-8)12(14)15/h4-6,14-15H,3,7H2,1-2H3
InChIKeyQESONLACEBZKQP-UHFFFAOYSA-N
MW238.05 g/mol
LogP-0.52
Rot. Bonds5

About [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid

[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid (PubChem CID 90360455) has the molecular formula C11H15BO5 and a molecular weight of 238.05 g/mol. Its IUPAC name is [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
PubChem CID90360455
Molecular FormulaC11H15BO5
Molecular Weight238.05 g/mol
Exact Mass238.10
IUPAC Name[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
SMILESCCOC(=O)Cc1ccc(OC)c(B(O)O)c1
InChIInChI=1S/C11H15BO5/c1-3-17-11(13)7-8-4-5-10(16-2)9(6-8)12(14)15/h4-6,14-15H,3,7H2,1-2H3
InChIKeyQESONLACEBZKQP-UHFFFAOYSA-N
XLogP-0.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
CID 66764935
ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
CID 53216302
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
ethyl 2-[4-methoxy-3-[3-(methylamino)propoxy]phenyl]acetate
CID 58870370
ethyl 4-(3-amino-4-methoxyphenyl)-3-oxobutanoate
CID 83969770
ethyl 2-[3-[(3-methoxy-2,6-dimethylphenyl)methoxy]-4-methylphenyl]acetate
CID 67085942
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate
CID 10652059

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid?
The IUPAC name of [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid (CID 90360455) is [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid?
The canonical SMILES for [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid is CCOC(=O)Cc1ccc(OC)c(B(O)O)c1.
What is the InChIKey of [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid?
The InChIKey is QESONLACEBZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO5/c1-3-17-11(13)7-8-4-5-10(16-2)9(6-8)12(14)15/h4-6,14-15H,3,7H2,1-2H3.
What are the key properties of [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid?
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid has a molecular weight of 238.05 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 90360455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).