2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol

C17H26BClO3 — CID 169256661

IUPAC2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol
SMILESCc1cc(C(C)(C)CO)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BClO3/c1-11-8-12(15(2,3)10-20)14(19)9-13(11)18-21-16(4,5)17(6,7)22-18/h8-9,20H,10H2,1-7H3
InChIKeyNKBOIBFUOMDKDO-UHFFFAOYSA-N
MW324.66 g/mol
LogP3.22
Rot. Bonds3

About 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol

2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol (PubChem CID 169256661) has the molecular formula C17H26BClO3 and a molecular weight of 324.66 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol
PubChem CID169256661
Molecular FormulaC17H26BClO3
Molecular Weight324.66 g/mol
Exact Mass324.17
IUPAC Name2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol
SMILESCc1cc(C(C)(C)CO)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BClO3/c1-11-8-12(15(2,3)10-20)14(19)9-13(11)18-21-16(4,5)17(6,7)22-18/h8-9,20H,10H2,1-7H3
InChIKeyNKBOIBFUOMDKDO-UHFFFAOYSA-N
XLogP3.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-[2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3,3-trifluoro-2-methylpropoxy]-dimethylsilane
CID 169256129
CID 169256695
CID 169256695
(2S)-1-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-ol
CID 154712882
2-(6-Chloro-2-fluoro-3-methylphenyl)-2-methylpropan-1-ol
CID 117308719
2-[3-(4-chlorophenyl)-3-methyl-2H-furan-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101854802
2-[3-(4-chlorophenyl)-3-methyl-2H-furan-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101854805
4-Chloro-3-methylphenethyl alcohol
CID 2757685
2-[2-(4-Chlorophenyl)ethyl]-3,3-dimethyl-1,2-butanediol
CID 10956203
(2R)-2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol
CID 14125886
(2S)-2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol
CID 14125887
2-(4-Chloro-3-propan-2-ylphenyl)ethanol
CID 57898971
1-[1-(2-Chloro-5-ethylphenyl)cyclopentyl]cyclohexan-1-ol
CID 68141278

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol (CID 169256661) is 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol is Cc1cc(C(C)(C)CO)c(Cl)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol?
The InChIKey is NKBOIBFUOMDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BClO3/c1-11-8-12(15(2,3)10-20)14(19)9-13(11)18-21-16(4,5)17(6,7)22-18/h8-9,20H,10H2,1-7H3.
What are the key properties of 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol?
2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol has a molecular weight of 324.66 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 169256661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).