[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid

C13H17BN2O4 — CID 114528534

IUPAC[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid
SMILESCOc1ccc(OCCc2nccn2C)c(B(O)O)c1
InChIInChI=1S/C13H17BN2O4/c1-16-7-6-15-13(16)5-8-20-12-4-3-10(19-2)9-11(12)14(17)18/h3-4,6-7,9,17-18H,5,8H2,1-2H3
InChIKeyARANPKDSSJRONK-UHFFFAOYSA-N
MW276.10 g/mol
LogP-0.27
Rot. Bonds6

About [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid

[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid (PubChem CID 114528534) has the molecular formula C13H17BN2O4 and a molecular weight of 276.10 g/mol. Its IUPAC name is [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid
PubChem CID114528534
Molecular FormulaC13H17BN2O4
Molecular Weight276.10 g/mol
Exact Mass276.13
IUPAC Name[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid
SMILESCOc1ccc(OCCc2nccn2C)c(B(O)O)c1
InChIInChI=1S/C13H17BN2O4/c1-16-7-6-15-13(16)5-8-20-12-4-3-10(19-2)9-11(12)14(17)18/h3-4,6-7,9,17-18H,5,8H2,1-2H3
InChIKeyARANPKDSSJRONK-UHFFFAOYSA-N
XLogP-0.27
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-methoxy-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanol
CID 104934275
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
4-[2-(1-methylimidazol-2-yl)ethoxy]phenol
CID 114528497
4-methoxy-3-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528014
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
N-[[3-methoxy-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527142
[3-chloro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528359
[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528338
[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
CID 104706134
[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 104706122
1-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanone
CID 114527954
1-[3-methyl-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanol
CID 114528382

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid (CID 114528534) is [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid is COc1ccc(OCCc2nccn2C)c(B(O)O)c1.
What is the InChIKey of [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid?
The InChIKey is ARANPKDSSJRONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O4/c1-16-7-6-15-13(16)5-8-20-12-4-3-10(19-2)9-11(12)14(17)18/h3-4,6-7,9,17-18H,5,8H2,1-2H3.
What are the key properties of [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid?
[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid has a molecular weight of 276.10 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 114528534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).