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

C16H19BO4 — CID 65327835

IUPAC[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COc2cccc(C)c2C)c1
InChIInChI=1S/C16H19BO4/c1-11-5-4-6-16(12(11)2)21-10-13-9-14(20-3)7-8-15(13)17(18)19/h4-9,18-19H,10H2,1-3H3
InChIKeyYFWQCXKHXZFAPU-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.57
Rot. Bonds5

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

[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65327835) has the molecular formula C16H19BO4 and a molecular weight of 286.14 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
PubChem CID65327835
Molecular FormulaC16H19BO4
Molecular Weight286.14 g/mol
Exact Mass286.14
IUPAC Name[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COc2cccc(C)c2C)c1
InChIInChI=1S/C16H19BO4/c1-11-5-4-6-16(12(11)2)21-10-13-9-14(20-3)7-8-15(13)17(18)19/h4-9,18-19H,10H2,1-3H3
InChIKeyYFWQCXKHXZFAPU-UHFFFAOYSA-N
XLogP1.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.57
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-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327596
[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65328079
1-[4-(3-methoxyphenoxy)butoxy]-2,3-dimethylbenzene
CID 2252067
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567123
1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-methoxybenzene
CID 65326131
1-methoxy-3-[(2-methylphenoxy)methyl]benzene
CID 59416569
2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid
CID 65322657
5-[(2,3-dimethylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339710
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
CID 65327890
1,2-dichloro-3-[(2,3-dimethylphenoxy)methyl]benzene
CID 107310416
4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid (CID 65327835) is [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(COc2cccc(C)c2C)c1.
What is the InChIKey of [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is YFWQCXKHXZFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO4/c1-11-5-4-6-16(12(11)2)21-10-13-9-14(20-3)7-8-15(13)17(18)19/h4-9,18-19H,10H2,1-3H3.
What are the key properties of [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid?
[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 286.14 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).