(3-butoxy-4-chlorophenyl)boronic acid

C10H14BClO3 — CID 53216433

IUPAC(3-butoxy-4-chlorophenyl)boronic acid
SMILESCCCCOc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C10H14BClO3/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h4-5,7,13-14H,2-3,6H2,1H3
InChIKeyCCCPSNXXLWLQHQ-UHFFFAOYSA-N
MW228.48 g/mol
LogP1.20
Rot. Bonds5

About (3-butoxy-4-chlorophenyl)boronic acid

(3-butoxy-4-chlorophenyl)boronic acid (PubChem CID 53216433) has the molecular formula C10H14BClO3 and a molecular weight of 228.48 g/mol. Its IUPAC name is (3-butoxy-4-chlorophenyl)boronic acid.

Molecular Properties

Compound Name(3-butoxy-4-chlorophenyl)boronic acid
PubChem CID53216433
Molecular FormulaC10H14BClO3
Molecular Weight228.48 g/mol
Exact Mass228.07
IUPAC Name(3-butoxy-4-chlorophenyl)boronic acid
SMILESCCCCOc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C10H14BClO3/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h4-5,7,13-14H,2-3,6H2,1H3
InChIKeyCCCPSNXXLWLQHQ-UHFFFAOYSA-N
XLogP1.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.48
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
CID 53216473
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
CID 56776645
[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid
CID 53216434
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
butyl-[4-(2,5-dichlorophenoxy)butyl]azanium
CID 2261994
(4-phenyl-3-propoxyphenyl)boronic acid
CID 91576378
[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid
CID 62673438
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
(3-cyano-4-propoxyphenyl)boronic acid
CID 53439493

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-4-chlorophenyl)boronic acid?
The IUPAC name of (3-butoxy-4-chlorophenyl)boronic acid (CID 53216433) is (3-butoxy-4-chlorophenyl)boronic acid.
What is the SMILES notation for (3-butoxy-4-chlorophenyl)boronic acid?
The canonical SMILES for (3-butoxy-4-chlorophenyl)boronic acid is CCCCOc1cc(B(O)O)ccc1Cl.
What is the InChIKey of (3-butoxy-4-chlorophenyl)boronic acid?
The InChIKey is CCCPSNXXLWLQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BClO3/c1-2-3-6-15-10-7-8(11(13)14)4-5-9(10)12/h4-5,7,13-14H,2-3,6H2,1H3.
What are the key properties of (3-butoxy-4-chlorophenyl)boronic acid?
(3-butoxy-4-chlorophenyl)boronic acid has a molecular weight of 228.48 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-4-chlorophenyl)boronic acid is sourced from PubChem (CID 53216433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).