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

C14H12B2Cl2O4 — CID 131633024

IUPAC[4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid
SMILESOB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
InChIKeyHTUPKLSVPPCVMY-OWOJBTEDSA-N
MW336.78 g/mol
LogP0.52
Rot. Bonds4

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

[4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid (PubChem CID 131633024) has the molecular formula C14H12B2Cl2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid
PubChem CID131633024
Molecular FormulaC14H12B2Cl2O4
Molecular Weight336.78 g/mol
Exact Mass336.03
IUPAC Name[4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid
SMILESOB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1
InChIInChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
InChIKeyHTUPKLSVPPCVMY-OWOJBTEDSA-N
XLogP0.52
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 50.52
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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Related Compounds

2,2'-Dichlorobiphenyl
CID 25622
3-Chloro-4-methylphenylboronic acid
CID 3854610
Benzene, 1-chloro-2-(phenylmethyl)-
CID 123431
[3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]phenyl]boronic acid
CID 131633025
(4-Chloro-3-methylphenyl)boronic acid
CID 3786632
1-Chloro-2-(dichlorophenylmethyl)benzene
CID 12797628
4'-Chloro-4-biphenylboronic Acid (contains varying amounts of Anhydride)
CID 16244482
trans-2-(4-Chlorophenyl)vinylboronic acid
CID 642694
1-Chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]benzene
CID 1550701
(3-Chloro-2-methylphenyl)boronic acid
CID 3744103
(2-Chloro-3-methylphenyl)boronic acid
CID 53216288
((2-Chlorophenyl)methyl)boronic acid
CID 63702242

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid?
The IUPAC name of [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid (CID 131633024) is [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid.
What is the SMILES notation for [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid?
The canonical SMILES for [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid is OB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1.
What is the InChIKey of [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid?
The InChIKey is HTUPKLSVPPCVMY-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+.
What are the key properties of [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid?
[4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid has a molecular weight of 336.78 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]-3-chlorophenyl]boronic acid is sourced from PubChem (CID 131633024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).