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

C11H16BClO4 — CID 131397362

IUPAC[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
SMILESCCCOCCOc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C11H16BClO4/c1-2-5-16-6-7-17-11-4-3-9(12(14)15)8-10(11)13/h3-4,8,14-15H,2,5-7H2,1H3
InChIKeyWTVAIKXJTGKWME-UHFFFAOYSA-N
MW258.51 g/mol
LogP0.83
Rot. Bonds7

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

[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid (PubChem CID 131397362) has the molecular formula C11H16BClO4 and a molecular weight of 258.51 g/mol. Its IUPAC name is [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
PubChem CID131397362
Molecular FormulaC11H16BClO4
Molecular Weight258.51 g/mol
Exact Mass258.08
IUPAC Name[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
SMILESCCCOCCOc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C11H16BClO4/c1-2-5-16-6-7-17-11-4-3-9(12(14)15)8-10(11)13/h3-4,8,14-15H,2,5-7H2,1H3
InChIKeyWTVAIKXJTGKWME-UHFFFAOYSA-N
XLogP0.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butoxyethanol ester of 2,4-dichlorophenoxyacetic acid
CID 16002
2-(4-Chlorophenoxy)ethanol
CID 15907
Disul-sodium
CID 23690431
2-Chloro-1,4-diethoxybenzene
CID 40273
2-(2,4-Dichlorophenoxy)ethanol
CID 8444
2-Chloroanisole
CID 13011
Allyl 2,4-dichlorophenyl ether
CID 228226
2,4-Dichlorophenetole
CID 79361
2-(2-Chlorophenoxy)ethanol
CID 84933
Allyl 2-chlorophenyl ether
CID 292654
1-Chloro-2-(prop-2-yn-1-yloxy)benzene
CID 519359
1-Chloro-2-ethoxybenzene
CID 69197

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid?
The IUPAC name of [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid (CID 131397362) is [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid is CCCOCCOc1ccc(B(O)O)cc1Cl.
What is the InChIKey of [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid?
The InChIKey is WTVAIKXJTGKWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClO4/c1-2-5-16-6-7-17-11-4-3-9(12(14)15)8-10(11)13/h3-4,8,14-15H,2,5-7H2,1H3.
What are the key properties of [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid?
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid has a molecular weight of 258.51 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid is sourced from PubChem (CID 131397362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).