bis(4-methoxy-2,6-dimethylphenyl)borinic acid

C18H23BO3 — CID 3613563

IUPACbis(4-methoxy-2,6-dimethylphenyl)borinic acid
SMILESCOc1cc(C)c(B(O)c2c(C)cc(OC)cc2C)c(C)c1
InChIInChI=1S/C18H23BO3/c1-11-7-15(21-5)8-12(2)17(11)19(20)18-13(3)9-16(22-6)10-14(18)4/h7-10,20H,1-6H3
InChIKeyAQHBEZVADLXMCC-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.04
Rot. Bonds4

About bis(4-methoxy-2,6-dimethylphenyl)borinic acid

bis(4-methoxy-2,6-dimethylphenyl)borinic acid (PubChem CID 3613563) has the molecular formula C18H23BO3 and a molecular weight of 298.19 g/mol. Its IUPAC name is bis(4-methoxy-2,6-dimethylphenyl)borinic acid.

Molecular Properties

Compound Namebis(4-methoxy-2,6-dimethylphenyl)borinic acid
PubChem CID3613563
Molecular FormulaC18H23BO3
Molecular Weight298.19 g/mol
Exact Mass298.17
IUPAC Namebis(4-methoxy-2,6-dimethylphenyl)borinic acid
SMILESCOc1cc(C)c(B(O)c2c(C)cc(OC)cc2C)c(C)c1
InChIInChI=1S/C18H23BO3/c1-11-7-15(21-5)8-12(2)17(11)19(20)18-13(3)9-16(22-6)10-14(18)4/h7-10,20H,1-6H3
InChIKeyAQHBEZVADLXMCC-UHFFFAOYSA-N
XLogP2.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxy-2,6-dimethylphenyl)borinic acid?
The IUPAC name of bis(4-methoxy-2,6-dimethylphenyl)borinic acid (CID 3613563) is bis(4-methoxy-2,6-dimethylphenyl)borinic acid.
What is the SMILES notation for bis(4-methoxy-2,6-dimethylphenyl)borinic acid?
The canonical SMILES for bis(4-methoxy-2,6-dimethylphenyl)borinic acid is COc1cc(C)c(B(O)c2c(C)cc(OC)cc2C)c(C)c1.
What is the InChIKey of bis(4-methoxy-2,6-dimethylphenyl)borinic acid?
The InChIKey is AQHBEZVADLXMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO3/c1-11-7-15(21-5)8-12(2)17(11)19(20)18-13(3)9-16(22-6)10-14(18)4/h7-10,20H,1-6H3.
What are the key properties of bis(4-methoxy-2,6-dimethylphenyl)borinic acid?
bis(4-methoxy-2,6-dimethylphenyl)borinic acid has a molecular weight of 298.19 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxy-2,6-dimethylphenyl)borinic acid is sourced from PubChem (CID 3613563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).