(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid

C20H27BO4 — CID 125121221

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid
SMILESCc1ccc(OCc2ccccc2)c(B(O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C20H27BO4/c1-15-11-12-18(24-14-16-9-7-6-8-10-16)17(13-15)21(23)25-20(4,5)19(2,3)22/h6-13,22-23H,14H2,1-5H3
InChIKeyVZRFQWKEXPIANS-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.83
Rot. Bonds7

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid (PubChem CID 125121221) has the molecular formula C20H27BO4 and a molecular weight of 342.24 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid
PubChem CID125121221
Molecular FormulaC20H27BO4
Molecular Weight342.24 g/mol
Exact Mass342.20
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid
SMILESCc1ccc(OCc2ccccc2)c(B(O)OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C20H27BO4/c1-15-11-12-18(24-14-16-9-7-6-8-10-16)17(13-15)21(23)25-20(4,5)19(2,3)22/h6-13,22-23H,14H2,1-5H3
InChIKeyVZRFQWKEXPIANS-UHFFFAOYSA-N
XLogP2.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.83
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

5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
(2,4-dimethyl-5-phenylmethoxyphenyl)boronic acid
CID 164892116
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
(2-phenylmethoxy-5-propan-2-ylphenyl)boronic acid
CID 163353622
(5-benzyl-1H-pyrazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 66915357
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 171439716
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid (CID 125121221) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid is Cc1ccc(OCc2ccccc2)c(B(O)OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid?
The InChIKey is VZRFQWKEXPIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BO4/c1-15-11-12-18(24-14-16-9-7-6-8-10-16)17(13-15)21(23)25-20(4,5)19(2,3)22/h6-13,22-23H,14H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid has a molecular weight of 342.24 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methyl-2-phenylmethoxyphenyl)borinic acid is sourced from PubChem (CID 125121221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).