[2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid

C18H21BO3 — CID 76768181

IUPAC[2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid
SMILESCCC=Cc1cc(OCCc2ccccc2)ccc1B(O)O
InChIInChI=1S/C18H21BO3/c1-2-3-9-16-14-17(10-11-18(16)19(20)21)22-13-12-15-7-5-4-6-8-15/h3-11,14,20-21H,2,12-13H2,1H3
InChIKeyXZZUHXXJOOSNML-UHFFFAOYSA-N
MW296.18 g/mol
LogP2.41
Rot. Bonds7

About [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid

[2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid (PubChem CID 76768181) has the molecular formula C18H21BO3 and a molecular weight of 296.18 g/mol. Its IUPAC name is [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid
PubChem CID76768181
Molecular FormulaC18H21BO3
Molecular Weight296.18 g/mol
Exact Mass296.16
IUPAC Name[2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid
SMILESCCC=Cc1cc(OCCc2ccccc2)ccc1B(O)O
InChIInChI=1S/C18H21BO3/c1-2-3-9-16-14-17(10-11-18(16)19(20)21)22-13-12-15-7-5-4-6-8-15/h3-11,14,20-21H,2,12-13H2,1H3
InChIKeyXZZUHXXJOOSNML-UHFFFAOYSA-N
XLogP2.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
CID 58343944
[2-[(E)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
CID 58343949
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
1-[(1Z)-3-methylbuta-1,3-dienyl]-3-(2-phenylethoxy)benzene
CID 143268091
(4-ethoxy-2-formylphenyl)boronic acid
CID 52987974
butane;1-(2-phenylethoxy)-4-propylbenzene
CID 142957775
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
2-phenyl-4-(2-phenylethoxy)phenol
CID 57032824
dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane
CID 158698082
1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
2-(3-phenylpropoxy)naphthalene
CID 13432986

Frequently Asked Questions

What is the IUPAC name of [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid?
The IUPAC name of [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid (CID 76768181) is [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid?
The canonical SMILES for [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid is CCC=Cc1cc(OCCc2ccccc2)ccc1B(O)O.
What is the InChIKey of [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid?
The InChIKey is XZZUHXXJOOSNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO3/c1-2-3-9-16-14-17(10-11-18(16)19(20)21)22-13-12-15-7-5-4-6-8-15/h3-11,14,20-21H,2,12-13H2,1H3.
What are the key properties of [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid?
[2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid has a molecular weight of 296.18 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-but-1-enyl-4-(2-phenylethoxy)phenyl]boronic acid is sourced from PubChem (CID 76768181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).