[4-[(E)-2-phenylethenyl]phenoxy]boronic acid

C14H13BO3 — CID 139821180

IUPAC[4-[(E)-2-phenylethenyl]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C14H13BO3/c16-15(17)18-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,16-17H/b7-6+
InChIKeyYHSMBJUBUDSMLI-VOTSOKGWSA-N
MW240.07 g/mol
LogP2.21
Rot. Bonds4

About [4-[(E)-2-phenylethenyl]phenoxy]boronic acid

[4-[(E)-2-phenylethenyl]phenoxy]boronic acid (PubChem CID 139821180) has the molecular formula C14H13BO3 and a molecular weight of 240.07 g/mol. Its IUPAC name is [4-[(E)-2-phenylethenyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(E)-2-phenylethenyl]phenoxy]boronic acid
PubChem CID139821180
Molecular FormulaC14H13BO3
Molecular Weight240.07 g/mol
Exact Mass240.10
IUPAC Name[4-[(E)-2-phenylethenyl]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C14H13BO3/c16-15(17)18-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,16-17H/b7-6+
InChIKeyYHSMBJUBUDSMLI-VOTSOKGWSA-N
XLogP2.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2-diphenylethenyl)phenoxy]boronic acid
CID 23020580
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
CID 56982429
CID 56982429
1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
CID 172784219
[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
CID 70567885
CID 70567885
CID 70569152
CID 70569152
4-(2-phenylethenyl)phenol
CID 157400568
4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenol
CID 52942315
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
1-[(E)-2-phenylethenyl]-4-propan-2-yloxybenzene
CID 168849749

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-phenylethenyl]phenoxy]boronic acid?
The IUPAC name of [4-[(E)-2-phenylethenyl]phenoxy]boronic acid (CID 139821180) is [4-[(E)-2-phenylethenyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(E)-2-phenylethenyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(E)-2-phenylethenyl]phenoxy]boronic acid is OB(O)Oc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-2-phenylethenyl]phenoxy]boronic acid?
The InChIKey is YHSMBJUBUDSMLI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13BO3/c16-15(17)18-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,16-17H/b7-6+.
What are the key properties of [4-[(E)-2-phenylethenyl]phenoxy]boronic acid?
[4-[(E)-2-phenylethenyl]phenoxy]boronic acid has a molecular weight of 240.07 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-phenylethenyl]phenoxy]boronic acid is sourced from PubChem (CID 139821180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).