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

C11H16BClO4 — CID 131400415

IUPAC[2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid
SMILESCCOCCCOc1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C11H16BClO4/c1-2-16-6-3-7-17-9-4-5-10(12(14)15)11(13)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyVMBLYZGPGSFAJK-UHFFFAOYSA-N
MW258.51 g/mol
LogP0.83
Rot. Bonds7

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

[2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid (PubChem CID 131400415) has the molecular formula C11H16BClO4 and a molecular weight of 258.51 g/mol. Its IUPAC name is [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid
PubChem CID131400415
Molecular FormulaC11H16BClO4
Molecular Weight258.51 g/mol
Exact Mass258.08
IUPAC Name[2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid
SMILESCCOCCCOc1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C11H16BClO4/c1-2-16-6-3-7-17-9-4-5-10(12(14)15)11(13)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKeyVMBLYZGPGSFAJK-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

[6-(3-ethoxypropoxy)naphthalen-2-yl]boronic acid
CID 65175268
[3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid
CID 90458864
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
CID 65203771
[2-(3-ethoxypropoxy)-5-fluorophenyl]boronic acid
CID 65175210
4-(3-ethoxypropoxy)aniline
CID 43365878
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
1-[4-(3-ethoxypropoxy)-2-fluorophenyl]ethanol
CID 107719818
(1S)-1-[4-(3-ethoxypropoxy)phenyl]ethanol
CID 65175040
(2-amino-5-butoxyphenyl)boronic acid
CID 68784035
1-(3-ethoxypropoxy)-3-ethylbenzene
CID 65178127

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid?
The IUPAC name of [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid (CID 131400415) is [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid.
What is the SMILES notation for [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid?
The canonical SMILES for [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid is CCOCCCOc1ccc(B(O)O)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid?
The InChIKey is VMBLYZGPGSFAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClO4/c1-2-16-6-3-7-17-9-4-5-10(12(14)15)11(13)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3.
What are the key properties of [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid?
[2-chloro-4-(3-ethoxypropoxy)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 [2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid is sourced from PubChem (CID 131400415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).