[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid

C14H13B2ClO4 — CID 131633025

IUPAC[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid
SMILESOB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
InChIInChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+
InChIKeySSNLOHQENBGYSW-SNAWJCMRSA-N
MW302.33 g/mol
LogP-0.13
Rot. Bonds4

About [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid

[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid (PubChem CID 131633025) has the molecular formula C14H13B2ClO4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid
PubChem CID131633025
Molecular FormulaC14H13B2ClO4
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid
SMILESOB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1
InChIInChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+
InChIKeySSNLOHQENBGYSW-SNAWJCMRSA-N
XLogP-0.13
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid?
The IUPAC name of [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid (CID 131633025) is [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid?
The canonical SMILES for [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid is OB(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1.
What is the InChIKey of [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid?
The InChIKey is SSNLOHQENBGYSW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+.
What are the key properties of [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid?
[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid has a molecular weight of 302.33 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid is sourced from PubChem (CID 131633025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).