2-(4-acetylphenoxy)ethylboronic acid

C10H13BO4 — CID 130141835

IUPAC2-(4-acetylphenoxy)ethylboronic acid
SMILESCC(=O)c1ccc(OCCB(O)O)cc1
InChIInChI=1S/C10H13BO4/c1-8(12)9-2-4-10(5-3-9)15-7-6-11(13)14/h2-5,13-14H,6-7H2,1H3
InChIKeyVBXROFFCTBRDMH-UHFFFAOYSA-N
MW208.02 g/mol
LogP0.74
Rot. Bonds5

About 2-(4-acetylphenoxy)ethylboronic acid

2-(4-acetylphenoxy)ethylboronic acid (PubChem CID 130141835) has the molecular formula C10H13BO4 and a molecular weight of 208.02 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)ethylboronic acid.

Molecular Properties

Compound Name2-(4-acetylphenoxy)ethylboronic acid
PubChem CID130141835
Molecular FormulaC10H13BO4
Molecular Weight208.02 g/mol
Exact Mass208.09
IUPAC Name2-(4-acetylphenoxy)ethylboronic acid
SMILESCC(=O)c1ccc(OCCB(O)O)cc1
InChIInChI=1S/C10H13BO4/c1-8(12)9-2-4-10(5-3-9)15-7-6-11(13)14/h2-5,13-14H,6-7H2,1H3
InChIKeyVBXROFFCTBRDMH-UHFFFAOYSA-N
XLogP0.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.02
LogP ≤ 50.74
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-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
1-(4-but-3-ynoxyphenyl)ethanone
CID 24705601
1-[4-(iodomethoxy)phenyl]ethanone
CID 118233287
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
2-(4-acetylphenoxy)ethylcarbamic acid
CID 69331429
N-[2-(4-acetylphenoxy)ethyl]-N-methylacetamide
CID 82037432
1-[4-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 75372281
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
1-(4-acetylphenyl)-3-(4-methoxyphenoxy)propan-1-one
CID 163833634

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)ethylboronic acid?
The IUPAC name of 2-(4-acetylphenoxy)ethylboronic acid (CID 130141835) is 2-(4-acetylphenoxy)ethylboronic acid.
What is the SMILES notation for 2-(4-acetylphenoxy)ethylboronic acid?
The canonical SMILES for 2-(4-acetylphenoxy)ethylboronic acid is CC(=O)c1ccc(OCCB(O)O)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)ethylboronic acid?
The InChIKey is VBXROFFCTBRDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO4/c1-8(12)9-2-4-10(5-3-9)15-7-6-11(13)14/h2-5,13-14H,6-7H2,1H3.
What are the key properties of 2-(4-acetylphenoxy)ethylboronic acid?
2-(4-acetylphenoxy)ethylboronic acid has a molecular weight of 208.02 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)ethylboronic acid is sourced from PubChem (CID 130141835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).