[3-(1-adamantyl)-4-methoxyphenyl]boronic acid

C17H23BO3 — CID 23148592

IUPAC[3-(1-adamantyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23BO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13,19-20H,4-6,8-10H2,1H3
InChIKeyFPZOBRFHRPQGAA-UHFFFAOYSA-N
MW286.18 g/mol
LogP1.84
Rot. Bonds3

About [3-(1-adamantyl)-4-methoxyphenyl]boronic acid

[3-(1-adamantyl)-4-methoxyphenyl]boronic acid (PubChem CID 23148592) has the molecular formula C17H23BO3 and a molecular weight of 286.18 g/mol. Its IUPAC name is [3-(1-adamantyl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(1-adamantyl)-4-methoxyphenyl]boronic acid
PubChem CID23148592
Molecular FormulaC17H23BO3
Molecular Weight286.18 g/mol
Exact Mass286.17
IUPAC Name[3-(1-adamantyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23BO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13,19-20H,4-6,8-10H2,1H3
InChIKeyFPZOBRFHRPQGAA-UHFFFAOYSA-N
XLogP1.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Bis(2-(2-methoxyphenyl)ethenyl)-1,1'-biphenyl
CID 170381
2-Cyclohexylanisole
CID 221156
1-(5-Bromo-2-methoxyphenyl)adamantane
CID 3285024
4,4'-Bis(2-methoxystyryl)-1,1'-biphenyl
CID 6441620
5-(tert-Butyl)-2-methoxybenzeneboronic acid
CID 14740579
J 2931
CID 100576
3-[4-[3-(1-Adamantyl)-4-methoxyphenyl]phenyl]prop-2-ynoic acid
CID 10110701
2,2'-Dimethoxy-[1,1'3',1']Terphenyl
CID 5251374
Benzene, 1-methoxy-2,4-bis(1-phenylethyl)-
CID 98995
Benzene, 1,1'-(2,2-dimethylpropylidene)bis(4-methoxy-
CID 20856
(6,6'-Dimethoxy-2,2'-biphenyldiyl)bis(bis(3,5-bis(2-methyl-2-propanyl)phenyl)phosphine)
CID 10964351
2-(1-Adamantyl)-5-bromoanisole
CID 53814882

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-(1-adamantyl)-4-methoxyphenyl]boronic acid (CID 23148592) is [3-(1-adamantyl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(1-adamantyl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(1-adamantyl)-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(1-adamantyl)-4-methoxyphenyl]boronic acid?
The InChIKey is FPZOBRFHRPQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13,19-20H,4-6,8-10H2,1H3.
What are the key properties of [3-(1-adamantyl)-4-methoxyphenyl]boronic acid?
[3-(1-adamantyl)-4-methoxyphenyl]boronic acid has a molecular weight of 286.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 23148592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).