[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid

C15H16BClO3 — CID 63456607

IUPAC[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid
SMILESCc1cc(Cl)cc(C)c1OCc1cccc(B(O)O)c1
InChIInChI=1S/C15H16BClO3/c1-10-6-14(17)7-11(2)15(10)20-9-12-4-3-5-13(8-12)16(18)19/h3-8,18-19H,9H2,1-2H3
InChIKeyZGCPXMWCJHOJIW-UHFFFAOYSA-N
MW290.56 g/mol
LogP2.22
Rot. Bonds4

About [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid

[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid (PubChem CID 63456607) has the molecular formula C15H16BClO3 and a molecular weight of 290.56 g/mol. Its IUPAC name is [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid
PubChem CID63456607
Molecular FormulaC15H16BClO3
Molecular Weight290.56 g/mol
Exact Mass290.09
IUPAC Name[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid
SMILESCc1cc(Cl)cc(C)c1OCc1cccc(B(O)O)c1
InChIInChI=1S/C15H16BClO3/c1-10-6-14(17)7-11(2)15(10)20-9-12-4-3-5-13(8-12)16(18)19/h3-8,18-19H,9H2,1-2H3
InChIKeyZGCPXMWCJHOJIW-UHFFFAOYSA-N
XLogP2.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.56
LogP ≤ 52.22
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

[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79700723
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
CID 81270236
[4-[(4-chlorophenyl)methoxy]-3,5-dimethylphenyl]boronic acid;molecular hydrogen
CID 157399619
[4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 28933245
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
1-[4-[(3-chlorophenyl)methoxy]-3,5-dimethylphenyl]-N-methylmethanamine
CID 60879302
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
CID 63498001
[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
CID 63647184
2-[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]ethanamine
CID 105350387

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid (CID 63456607) is [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid is Cc1cc(Cl)cc(C)c1OCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid?
The InChIKey is ZGCPXMWCJHOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BClO3/c1-10-6-14(17)7-11(2)15(10)20-9-12-4-3-5-13(8-12)16(18)19/h3-8,18-19H,9H2,1-2H3.
What are the key properties of [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid?
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid has a molecular weight of 290.56 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 63456607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).