[4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid

C9H10BClO4 — CID 167741195

IUPAC[4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid
SMILESCOC(=O)Cc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C9H10BClO4/c1-15-9(12)5-6-4-7(10(13)14)2-3-8(6)11/h2-4,13-14H,5H2,1H3
InChIKeyGLEVUWZNUPWHIY-UHFFFAOYSA-N
MW228.44 g/mol
LogP-0.26
Rot. Bonds3

About [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid

[4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid (PubChem CID 167741195) has the molecular formula C9H10BClO4 and a molecular weight of 228.44 g/mol. Its IUPAC name is [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid
PubChem CID167741195
Molecular FormulaC9H10BClO4
Molecular Weight228.44 g/mol
Exact Mass228.04
IUPAC Name[4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid
SMILESCOC(=O)Cc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C9H10BClO4/c1-15-9(12)5-6-4-7(10(13)14)2-3-8(6)11/h2-4,13-14H,5H2,1H3
InChIKeyGLEVUWZNUPWHIY-UHFFFAOYSA-N
XLogP-0.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.44
LogP ≤ 5-0.26
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

methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
[4-chloro-3-(hydrazinecarbonyl)phenyl]boronic acid
CID 130058696
methyl 2-(2,3-dichloro-6-hydroxyphenyl)acetate
CID 130864862
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
methyl 2-(5-chloro-2-oxo-1H-pyridin-4-yl)acetate
CID 130656120
methyl 2-[2-chloro-4,5-di(propan-2-yloxy)phenyl]acetate
CID 82551491
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
methyl 2-[4-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134658171
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(5-chloro-2-formyl-4-methylphenyl)acetate
CID 171021917
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The IUPAC name of [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid (CID 167741195) is [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid.
What is the SMILES notation for [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The canonical SMILES for [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid is COC(=O)Cc1cc(B(O)O)ccc1Cl.
What is the InChIKey of [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The InChIKey is GLEVUWZNUPWHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO4/c1-15-9(12)5-6-4-7(10(13)14)2-3-8(6)11/h2-4,13-14H,5H2,1H3.
What are the key properties of [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
[4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid has a molecular weight of 228.44 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2-methoxy-2-oxoethyl)phenyl]boronic acid is sourced from PubChem (CID 167741195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).