[2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid

C14H15BO3 — CID 54911168

IUPAC[2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid
SMILESC/C=C/COc1ccc2ccccc2c1B(O)O
InChIInChI=1S/C14H15BO3/c1-2-3-10-18-13-9-8-11-6-4-5-7-12(11)14(13)15(16)17/h2-9,16-17H,10H2,1H3/b3-2+
InChIKeyJMBYTQNGKVTXEG-NSCUHMNNSA-N
MW242.08 g/mol
LogP1.47
Rot. Bonds4

About [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid

[2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid (PubChem CID 54911168) has the molecular formula C14H15BO3 and a molecular weight of 242.08 g/mol. Its IUPAC name is [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid
PubChem CID54911168
Molecular FormulaC14H15BO3
Molecular Weight242.08 g/mol
Exact Mass242.11
IUPAC Name[2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid
SMILESC/C=C/COc1ccc2ccccc2c1B(O)O
InChIInChI=1S/C14H15BO3/c1-2-3-10-18-13-9-8-11-6-4-5-7-12(11)14(13)15(16)17/h2-9,16-17H,10H2,1H3/b3-2+
InChIKeyJMBYTQNGKVTXEG-NSCUHMNNSA-N
XLogP1.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(E)-but-2-enoxy]naphthalen-1-yl]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-(3-methylbut-3-enoxy)naphthalen-1-yl]boronic acid
CID 114472965
[2-(3-methoxypropoxy)naphthalen-1-yl]boronic acid
CID 54911339
[2-(2-propoxyethoxy)naphthalen-1-yl]boronic acid
CID 106454176
(2-propan-2-yloxynaphthalen-1-yl)boronic acid
CID 54911254
1-[(E)-but-2-enoxy]-4-methoxynaphthalene
CID 134894339
[2-(2-butoxyethoxy)naphthalen-1-yl]boronic acid
CID 61483476
(4-but-2-enoxy-2,3-difluorophenyl)boronic acid
CID 175240285
1-[1-[(E)-but-2-enoxy]naphthalen-2-yl]ethanone
CID 43474269
[2-[(E)-but-2-enoxy]-5-fluorophenyl]boronic acid
CID 43145388
ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate
CID 145218810
1-[(E)-but-2-enoxy]-2-methylbenzene
CID 60773432
(2-ethoxynaphthalen-1-yl)-dimethylborane
CID 67978534

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid?
The IUPAC name of [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid (CID 54911168) is [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid.
What is the SMILES notation for [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid?
The canonical SMILES for [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid is C/C=C/COc1ccc2ccccc2c1B(O)O.
What is the InChIKey of [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid?
The InChIKey is JMBYTQNGKVTXEG-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15BO3/c1-2-3-10-18-13-9-8-11-6-4-5-7-12(11)14(13)15(16)17/h2-9,16-17H,10H2,1H3/b3-2+.
What are the key properties of [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid?
[2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid has a molecular weight of 242.08 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-but-2-enoxy]naphthalen-1-yl]boronic acid is sourced from PubChem (CID 54911168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).