[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid

C24H29BO4 — CID 67209081

IUPAC[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
SMILESCOc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1B(O)O
InChIInChI=1S/C24H29BO4/c1-28-23-11-22(29-15-16-5-3-2-4-6-16)20(10-21(23)25(26)27)24-12-17-7-18(13-24)9-19(8-17)14-24/h2-6,10-11,17-19,26-27H,7-9,12-15H2,1H3
InChIKeyLVNJVGMZZCCRQH-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.42
Rot. Bonds6

About [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid

[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid (PubChem CID 67209081) has the molecular formula C24H29BO4 and a molecular weight of 392.30 g/mol. Its IUPAC name is [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
PubChem CID67209081
Molecular FormulaC24H29BO4
Molecular Weight392.30 g/mol
Exact Mass392.22
IUPAC Name[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
SMILESCOc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1B(O)O
InChIInChI=1S/C24H29BO4/c1-28-23-11-22(29-15-16-5-3-2-4-6-16)20(10-21(23)25(26)27)24-12-17-7-18(13-24)9-19(8-17)14-24/h2-6,10-11,17-19,26-27H,7-9,12-15H2,1H3
InChIKeyLVNJVGMZZCCRQH-UHFFFAOYSA-N
XLogP3.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.42
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

1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
CID 67209072
[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid
CID 22345460
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane
CID 87929939
[5-(1-adamantyl)-2-chloro-4-methoxyphenyl]boronic acid
CID 23577131
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
CID 10673818
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112

Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid?
The IUPAC name of [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid (CID 67209081) is [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid.
What is the SMILES notation for [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid?
The canonical SMILES for [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid is COc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1B(O)O.
What is the InChIKey of [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid?
The InChIKey is LVNJVGMZZCCRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO4/c1-28-23-11-22(29-15-16-5-3-2-4-6-16)20(10-21(23)25(26)27)24-12-17-7-18(13-24)9-19(8-17)14-24/h2-6,10-11,17-19,26-27H,7-9,12-15H2,1H3.
What are the key properties of [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid?
[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid has a molecular weight of 392.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid is sourced from PubChem (CID 67209081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).