[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid

C12H17BO4 — CID 104706134

IUPAC[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
SMILESCOc1ccc(OCCC2CC2)c(B(O)O)c1
InChIInChI=1S/C12H17BO4/c1-16-10-4-5-12(11(8-10)13(14)15)17-7-6-9-2-3-9/h4-5,8-9,14-15H,2-3,6-7H2,1H3
InChIKeyFYFJVQJCINBUAG-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.55
Rot. Bonds6

About [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid

[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid (PubChem CID 104706134) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
PubChem CID104706134
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Name[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
SMILESCOc1ccc(OCCC2CC2)c(B(O)O)c1
InChIInChI=1S/C12H17BO4/c1-16-10-4-5-12(11(8-10)13(14)15)17-7-6-9-2-3-9/h4-5,8-9,14-15H,2-3,6-7H2,1H3
InChIKeyFYFJVQJCINBUAG-UHFFFAOYSA-N
XLogP0.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(2-cyclopropylethoxy)-4-methoxybenzene
CID 104707383
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 104706122
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
2-(chloromethyl)-1-(2-cyclopentylethoxy)-4-methoxybenzene
CID 114191425
2-(2-cyclobutylethoxy)-4-methoxyaniline
CID 106199765
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
2,5-Dimethoxyphenylboronic acid boronic acid
CID 67486333
[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid
CID 114528534
[2-(cyclopropylmethoxy)-5-methylphenyl]boronic acid
CID 43560577
[5-fluoro-2-[2-(4-methoxyphenyl)ethoxy]phenyl]boronic acid
CID 65445261

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid?
The IUPAC name of [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid (CID 104706134) is [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid?
The canonical SMILES for [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid is COc1ccc(OCCC2CC2)c(B(O)O)c1.
What is the InChIKey of [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid?
The InChIKey is FYFJVQJCINBUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c1-16-10-4-5-12(11(8-10)13(14)15)17-7-6-9-2-3-9/h4-5,8-9,14-15H,2-3,6-7H2,1H3.
What are the key properties of [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid?
[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid has a molecular weight of 236.08 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid is sourced from PubChem (CID 104706134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).