(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid

C11H16BClO4 — CID 56776635

IUPAC(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid
SMILESCCOc1cc(B(O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C11H16BClO4/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)17-7(2)3/h5-7,14-15H,4H2,1-3H3
InChIKeyKTZJZSPROBKOSX-UHFFFAOYSA-N
MW258.51 g/mol
LogP1.21
Rot. Bonds5

About (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid

(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid (PubChem CID 56776635) has the molecular formula C11H16BClO4 and a molecular weight of 258.51 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid
PubChem CID56776635
Molecular FormulaC11H16BClO4
Molecular Weight258.51 g/mol
Exact Mass258.08
IUPAC Name(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid
SMILESCCOc1cc(B(O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C11H16BClO4/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)17-7(2)3/h5-7,14-15H,4H2,1-3H3
InChIKeyKTZJZSPROBKOSX-UHFFFAOYSA-N
XLogP1.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.51
LogP ≤ 51.21
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-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid
CID 74788623
(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
CID 74889354
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
CID 56776637
1-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)propan-1-ol
CID 83952654
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
CID 56776645
(3,4-diethoxy-5-fluorophenyl)boronic acid
CID 164894924
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599437
(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol
CID 51987234
1,3-diethoxy-5-(2-methylpropyl)-2-propan-2-yloxybenzene
CID 135280827
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329
(3-ethoxy-4-fluoro-5-methylsulfanylphenyl)boronic acid
CID 164891608
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110504886

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid (CID 56776635) is (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid is CCOc1cc(B(O)O)cc(Cl)c1OC(C)C.
What is the InChIKey of (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid?
The InChIKey is KTZJZSPROBKOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClO4/c1-4-16-10-6-8(12(14)15)5-9(13)11(10)17-7(2)3/h5-7,14-15H,4H2,1-3H3.
What are the key properties of (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid?
(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid has a molecular weight of 258.51 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 56776635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).