[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid

C19H22BClO3 — CID 69244554

IUPAC[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid
SMILESOB(O)C1CCCCC1c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C19H22BClO3/c21-15-10-11-19(24-13-14-6-2-1-3-7-14)17(12-15)16-8-4-5-9-18(16)20(22)23/h1-3,6-7,10-12,16,18,22-23H,4-5,8-9,13H2
InChIKeyYCTJVSUYHSHSQT-UHFFFAOYSA-N
MW344.65 g/mol
LogP4.42
Rot. Bonds5

About [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid

[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid (PubChem CID 69244554) has the molecular formula C19H22BClO3 and a molecular weight of 344.65 g/mol. Its IUPAC name is [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid.

Molecular Properties

Compound Name[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid
PubChem CID69244554
Molecular FormulaC19H22BClO3
Molecular Weight344.65 g/mol
Exact Mass344.14
IUPAC Name[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid
SMILESOB(O)C1CCCCC1c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C19H22BClO3/c21-15-10-11-19(24-13-14-6-2-1-3-7-14)17(12-15)16-8-4-5-9-18(16)20(22)23/h1-3,6-7,10-12,16,18,22-23H,4-5,8-9,13H2
InChIKeyYCTJVSUYHSHSQT-UHFFFAOYSA-N
XLogP4.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 54.42
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

trans-(1R,2S)-2-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 18653088
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
CID 17289738
3-(5-chloro-2-phenylmethoxyphenoxy)azetidine
CID 58405156
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2221652
ethyl 6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 45037835
(NE)-N-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 42200980
(5-chloro-2-phenylmethoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 8800006
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid?
The IUPAC name of [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid (CID 69244554) is [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid.
What is the SMILES notation for [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid?
The canonical SMILES for [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid is OB(O)C1CCCCC1c1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid?
The InChIKey is YCTJVSUYHSHSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BClO3/c21-15-10-11-19(24-13-14-6-2-1-3-7-14)17(12-15)16-8-4-5-9-18(16)20(22)23/h1-3,6-7,10-12,16,18,22-23H,4-5,8-9,13H2.
What are the key properties of [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid?
[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid has a molecular weight of 344.65 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-phenylmethoxyphenyl)cyclohexyl]boronic acid is sourced from PubChem (CID 69244554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).