[5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid

C17H22BClO3 — CID 23577131

IUPAC[5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid
SMILESCOc1cc(Cl)c(B(O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22BClO3/c1-22-16-6-15(19)14(18(20)21)5-13(16)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12,20-21H,2-4,7-9H2,1H3
InChIKeyUAIIDVQSXSYZSE-UHFFFAOYSA-N
MW320.62 g/mol
LogP2.50
Rot. Bonds3

About [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid

[5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid (PubChem CID 23577131) has the molecular formula C17H22BClO3 and a molecular weight of 320.62 g/mol. Its IUPAC name is [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid
PubChem CID23577131
Molecular FormulaC17H22BClO3
Molecular Weight320.62 g/mol
Exact Mass320.14
IUPAC Name[5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid
SMILESCOc1cc(Cl)c(B(O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22BClO3/c1-22-16-6-15(19)14(18(20)21)5-13(16)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12,20-21H,2-4,7-9H2,1H3
InChIKeyUAIIDVQSXSYZSE-UHFFFAOYSA-N
XLogP2.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 52.50
H-Bond Donors ≤ 52
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 [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid?
The IUPAC name of [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid (CID 23577131) is [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid?
The canonical SMILES for [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid is COc1cc(Cl)c(B(O)O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid?
The InChIKey is UAIIDVQSXSYZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BClO3/c1-22-16-6-15(19)14(18(20)21)5-13(16)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12,20-21H,2-4,7-9H2,1H3.
What are the key properties of [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid?
[5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid has a molecular weight of 320.62 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 23577131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).