[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid

C13H20BClO4 — CID 74788623

IUPAC[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid
SMILESCC(C)COc1cc(B(O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C13H20BClO4/c1-8(2)7-18-12-6-10(14(16)17)5-11(15)13(12)19-9(3)4/h5-6,8-9,16-17H,7H2,1-4H3
InChIKeyPAHLCWMXKLRQCP-UHFFFAOYSA-N
MW286.56 g/mol
LogP1.84
Rot. Bonds6

About [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid

[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid (PubChem CID 74788623) has the molecular formula C13H20BClO4 and a molecular weight of 286.56 g/mol. Its IUPAC name is [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid
PubChem CID74788623
Molecular FormulaC13H20BClO4
Molecular Weight286.56 g/mol
Exact Mass286.11
IUPAC Name[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid
SMILESCC(C)COc1cc(B(O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C13H20BClO4/c1-8(2)7-18-12-6-10(14(16)17)5-11(15)13(12)19-9(3)4/h5-6,8-9,16-17H,7H2,1-4H3
InChIKeyPAHLCWMXKLRQCP-UHFFFAOYSA-N
XLogP1.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 51.84
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

(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid
CID 56776635
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
CID 56776637
[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid
CID 53216434
(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
CID 74889354
[4-chloro-2-(2-methylpropoxy)phenyl]boronic acid
CID 53216479
1-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)propan-1-ol
CID 83952654
(3,4-dichloro-5-methoxyphenyl)boronic acid
CID 163201370
(3,5-dichloro-4-propan-2-yloxyphenyl)methanol;methane
CID 158865667
(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587
(3,4-diethoxy-5-fluorophenyl)boronic acid
CID 164894924
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
(4-hydroxy-3-propan-2-yloxyphenyl)boronic acid
CID 124705136

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid?
The IUPAC name of [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid (CID 74788623) is [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid.
What is the SMILES notation for [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid?
The canonical SMILES for [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid is CC(C)COc1cc(B(O)O)cc(Cl)c1OC(C)C.
What is the InChIKey of [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid?
The InChIKey is PAHLCWMXKLRQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BClO4/c1-8(2)7-18-12-6-10(14(16)17)5-11(15)13(12)19-9(3)4/h5-6,8-9,16-17H,7H2,1-4H3.
What are the key properties of [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid?
[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid has a molecular weight of 286.56 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid is sourced from PubChem (CID 74788623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).