(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid

C11H16BClO4 — CID 56776645

IUPAC(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
SMILESCCCCOc1cc(B(O)O)cc(Cl)c1OC
InChIInChI=1S/C11H16BClO4/c1-3-4-5-17-10-7-8(12(14)15)6-9(13)11(10)16-2/h6-7,14-15H,3-5H2,1-2H3
InChIKeyABKGJOLGURRYLI-UHFFFAOYSA-N
MW258.51 g/mol
LogP1.21
Rot. Bonds6

About (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid

(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid (PubChem CID 56776645) has the molecular formula C11H16BClO4 and a molecular weight of 258.51 g/mol. Its IUPAC name is (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
PubChem CID56776645
Molecular FormulaC11H16BClO4
Molecular Weight258.51 g/mol
Exact Mass258.08
IUPAC Name(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
SMILESCCCCOc1cc(B(O)O)cc(Cl)c1OC
InChIInChI=1S/C11H16BClO4/c1-3-4-5-17-10-7-8(12(14)15)6-9(13)11(10)16-2/h6-7,14-15H,3-5H2,1-2H3
InChIKeyABKGJOLGURRYLI-UHFFFAOYSA-N
XLogP1.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-5-ethoxy-4-propoxyphenyl)boronic acid
CID 74889354
(3-butoxy-4-chlorophenyl)boronic acid
CID 53216433
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
CID 56776637
(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)boronic acid
CID 56776635
(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587
[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
CID 156686350
[3-chloro-5-(2-methylpropoxy)-4-propan-2-yloxyphenyl]boronic acid
CID 74788623
4-butoxy-3,5-dichlorophenol
CID 91234331
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid?
The IUPAC name of (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid (CID 56776645) is (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid.
What is the SMILES notation for (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid?
The canonical SMILES for (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid is CCCCOc1cc(B(O)O)cc(Cl)c1OC.
What is the InChIKey of (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid?
The InChIKey is ABKGJOLGURRYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClO4/c1-3-4-5-17-10-7-8(12(14)15)6-9(13)11(10)16-2/h6-7,14-15H,3-5H2,1-2H3.
What are the key properties of (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid?
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid has a molecular weight of 258.51 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-5-chloro-4-methoxyphenyl)boronic acid is sourced from PubChem (CID 56776645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).