[4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid

C10H12BFO5 — CID 169224007

IUPAC[4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid
SMILESCCOC(=O)Cc1ccc(OB(O)O)cc1F
InChIInChI=1S/C10H12BFO5/c1-2-16-10(13)5-7-3-4-8(6-9(7)12)17-11(14)15/h3-4,6,14-15H,2,5H2,1H3
InChIKeyGBEBGQLDZDSDSJ-UHFFFAOYSA-N
MW242.01 g/mol
LogP0.28
Rot. Bonds5

About [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid

[4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid (PubChem CID 169224007) has the molecular formula C10H12BFO5 and a molecular weight of 242.01 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid
PubChem CID169224007
Molecular FormulaC10H12BFO5
Molecular Weight242.01 g/mol
Exact Mass242.08
IUPAC Name[4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid
SMILESCCOC(=O)Cc1ccc(OB(O)O)cc1F
InChIInChI=1S/C10H12BFO5/c1-2-16-10(13)5-7-3-4-8(6-9(7)12)17-11(14)15/h3-4,6,14-15H,2,5H2,1H3
InChIKeyGBEBGQLDZDSDSJ-UHFFFAOYSA-N
XLogP0.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.01
LogP ≤ 50.28
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-[2-fluoro-4-(2-hydroxyethenoxy)phenyl]acetate
CID 66917327
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
ethyl 2-(2,3-diamino-4-fluorophenyl)acetate
CID 171024930
[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
CID 67296509
ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate
CID 171010181
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742
ethyl 2-(2,5-dibromo-3,4-difluorophenyl)acetate
CID 121227988
ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
CID 134633247
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid?
The IUPAC name of [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid (CID 169224007) is [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid.
What is the SMILES notation for [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid?
The canonical SMILES for [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid is CCOC(=O)Cc1ccc(OB(O)O)cc1F.
What is the InChIKey of [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid?
The InChIKey is GBEBGQLDZDSDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BFO5/c1-2-16-10(13)5-7-3-4-8(6-9(7)12)17-11(14)15/h3-4,6,14-15H,2,5H2,1H3.
What are the key properties of [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid?
[4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid has a molecular weight of 242.01 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethyl)-3-fluorophenoxy]boronic acid is sourced from PubChem (CID 169224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).