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

C24H25BO3 — CID 58343944

IUPAC[2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCCc2ccccc2)cc1/C=C/CCc1ccccc1
InChIInChI=1S/C24H25BO3/c26-25(27)24-16-15-23(28-18-17-21-11-5-2-6-12-21)19-22(24)14-8-7-13-20-9-3-1-4-10-20/h1-6,8-12,14-16,19,26-27H,7,13,17-18H2/b14-8+
InChIKeyYPXXNCNIEBLUIZ-RIYZIHGNSA-N
MW372.27 g/mol
LogP3.63
Rot. Bonds9

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

[2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid (PubChem CID 58343944) has the molecular formula C24H25BO3 and a molecular weight of 372.27 g/mol. Its IUPAC name is [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
PubChem CID58343944
Molecular FormulaC24H25BO3
Molecular Weight372.27 g/mol
Exact Mass372.19
IUPAC Name[2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCCc2ccccc2)cc1/C=C/CCc1ccccc1
InChIInChI=1S/C24H25BO3/c26-25(27)24-16-15-23(28-18-17-21-11-5-2-6-12-21)19-22(24)14-8-7-13-20-9-3-1-4-10-20/h1-6,8-12,14-16,19,26-27H,7,13,17-18H2/b14-8+
InChIKeyYPXXNCNIEBLUIZ-RIYZIHGNSA-N
XLogP3.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
The IUPAC name of [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid (CID 58343944) is [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
The canonical SMILES for [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid is OB(O)c1ccc(OCCc2ccccc2)cc1/C=C/CCc1ccccc1.
What is the InChIKey of [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
The InChIKey is YPXXNCNIEBLUIZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H25BO3/c26-25(27)24-16-15-23(28-18-17-21-11-5-2-6-12-21)19-22(24)14-8-7-13-20-9-3-1-4-10-20/h1-6,8-12,14-16,19,26-27H,7,13,17-18H2/b14-8+.
What are the key properties of [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid?
[2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid has a molecular weight of 372.27 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid is sourced from PubChem (CID 58343944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).