[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid

C14H13BCl2O4 — CID 65328079

IUPAC[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C14H13BCl2O4/c1-20-12-2-3-14(15(18)19)9(4-12)8-21-13-6-10(16)5-11(17)7-13/h2-7,18-19H,8H2,1H3
InChIKeyDLKQSSCWJXSVPK-UHFFFAOYSA-N
MW326.97 g/mol
LogP2.26
Rot. Bonds5

About [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid

[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65328079) has the molecular formula C14H13BCl2O4 and a molecular weight of 326.97 g/mol. Its IUPAC name is [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
PubChem CID65328079
Molecular FormulaC14H13BCl2O4
Molecular Weight326.97 g/mol
Exact Mass326.03
IUPAC Name[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C14H13BCl2O4/c1-20-12-2-3-14(15(18)19)9(4-12)8-21-13-6-10(16)5-11(17)7-13/h2-7,18-19H,8H2,1H3
InChIKeyDLKQSSCWJXSVPK-UHFFFAOYSA-N
XLogP2.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.97
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
CID 65327890
[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327596
[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327835
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]boronic acid
CID 63457430
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
CID 65327500
[2-(butylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327701
5-chloro-2-[(4-methoxyphenoxy)methyl]phenol
CID 117221271
[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid
CID 65327496
[4-methoxy-2-(oxolan-2-ylmethoxymethyl)phenyl]boronic acid
CID 65327740

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid (CID 65328079) is [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(COc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is DLKQSSCWJXSVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BCl2O4/c1-20-12-2-3-14(15(18)19)9(4-12)8-21-13-6-10(16)5-11(17)7-13/h2-7,18-19H,8H2,1H3.
What are the key properties of [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 326.97 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65328079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).