[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid

C14H21BO4 — CID 104706054

IUPAC[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid
SMILESCOc1ccc(OC2CCCC(C)C2)c(B(O)O)c1
InChIInChI=1S/C14H21BO4/c1-10-4-3-5-12(8-10)19-14-7-6-11(18-2)9-13(14)15(16)17/h6-7,9-10,12,16-17H,3-5,8H2,1-2H3
InChIKeyYHBZHMBZOGRMMO-UHFFFAOYSA-N
MW264.13 g/mol
LogP1.33
Rot. Bonds4

About [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid

[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid (PubChem CID 104706054) has the molecular formula C14H21BO4 and a molecular weight of 264.13 g/mol. Its IUPAC name is [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid
PubChem CID104706054
Molecular FormulaC14H21BO4
Molecular Weight264.13 g/mol
Exact Mass264.15
IUPAC Name[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid
SMILESCOc1ccc(OC2CCCC(C)C2)c(B(O)O)c1
InChIInChI=1S/C14H21BO4/c1-10-4-3-5-12(8-10)19-14-7-6-11(18-2)9-13(14)15(16)17/h6-7,9-10,12,16-17H,3-5,8H2,1-2H3
InChIKeyYHBZHMBZOGRMMO-UHFFFAOYSA-N
XLogP1.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 51.33
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

(1S)-1-[4-methoxy-2-(3-methylcyclohexyl)oxyphenyl]ethanol
CID 82001110
(2-cyclopentyloxy-5-methylphenyl)boronic acid
CID 43145346
[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid
CID 64735720
N-[1-[3-methoxy-4-(3-methylcyclohexyl)oxyphenyl]ethylidene]hydroxylamine
CID 77034344
2,5-Dimethoxyphenylboronic acid boronic acid
CID 67486333
1-(2,5-dimethoxyphenyl)-2-(3-methylcyclohexyl)oxyethanamine
CID 43127988
N'-hydroxy-3-methoxy-5-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 103567551
[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
CID 104706134
2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
2-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxy-4-methoxybenzene
CID 64735146
2-methyl-4-(3-methylcyclohexyl)oxybenzoic acid
CID 81281730
N-[(2,5-dimethoxyphenyl)methyl]-3-methylcyclohexan-1-amine
CID 43244054

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid?
The IUPAC name of [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid (CID 104706054) is [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid.
What is the SMILES notation for [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid?
The canonical SMILES for [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid is COc1ccc(OC2CCCC(C)C2)c(B(O)O)c1.
What is the InChIKey of [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid?
The InChIKey is YHBZHMBZOGRMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4/c1-10-4-3-5-12(8-10)19-14-7-6-11(18-2)9-13(14)15(16)17/h6-7,9-10,12,16-17H,3-5,8H2,1-2H3.
What are the key properties of [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid?
[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid has a molecular weight of 264.13 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid is sourced from PubChem (CID 104706054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).