(3-chloro-4-propoxyphenoxy)boronic acid

C9H12BClO4 — CID 142765671

IUPAC(3-chloro-4-propoxyphenoxy)boronic acid
SMILESCCCOc1ccc(OB(O)O)cc1Cl
InChIInChI=1S/C9H12BClO4/c1-2-5-14-9-4-3-7(6-8(9)11)15-10(12)13/h3-4,6,12-13H,2,5H2,1H3
InChIKeyLZFGBVMXCHRIRH-UHFFFAOYSA-N
MW230.46 g/mol
LogP1.48
Rot. Bonds5

About (3-chloro-4-propoxyphenoxy)boronic acid

(3-chloro-4-propoxyphenoxy)boronic acid (PubChem CID 142765671) has the molecular formula C9H12BClO4 and a molecular weight of 230.46 g/mol. Its IUPAC name is (3-chloro-4-propoxyphenoxy)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-propoxyphenoxy)boronic acid
PubChem CID142765671
Molecular FormulaC9H12BClO4
Molecular Weight230.46 g/mol
Exact Mass230.05
IUPAC Name(3-chloro-4-propoxyphenoxy)boronic acid
SMILESCCCOc1ccc(OB(O)O)cc1Cl
InChIInChI=1S/C9H12BClO4/c1-2-5-14-9-4-3-7(6-8(9)11)15-10(12)13/h3-4,6,12-13H,2,5H2,1H3
InChIKeyLZFGBVMXCHRIRH-UHFFFAOYSA-N
XLogP1.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.46
LogP ≤ 51.48
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

CID 174570347
CID 174570347
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
tris(3-methyl-4-propoxyphenyl) borate
CID 70231539
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid
CID 62673438
1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
(4-pentadecoxyphenoxy)boronic acid
CID 142763909
2-chloro-1-ethyl-4-propoxybenzene
CID 21064447
2-(3-chloro-4-ethoxyphenoxy)ethanamine
CID 96671591
2-(2-chloro-4-methoxyphenoxy)ethanamine;hydrochloride
CID 171150550

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-propoxyphenoxy)boronic acid?
The IUPAC name of (3-chloro-4-propoxyphenoxy)boronic acid (CID 142765671) is (3-chloro-4-propoxyphenoxy)boronic acid.
What is the SMILES notation for (3-chloro-4-propoxyphenoxy)boronic acid?
The canonical SMILES for (3-chloro-4-propoxyphenoxy)boronic acid is CCCOc1ccc(OB(O)O)cc1Cl.
What is the InChIKey of (3-chloro-4-propoxyphenoxy)boronic acid?
The InChIKey is LZFGBVMXCHRIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BClO4/c1-2-5-14-9-4-3-7(6-8(9)11)15-10(12)13/h3-4,6,12-13H,2,5H2,1H3.
What are the key properties of (3-chloro-4-propoxyphenoxy)boronic acid?
(3-chloro-4-propoxyphenoxy)boronic acid has a molecular weight of 230.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-propoxyphenoxy)boronic acid is sourced from PubChem (CID 142765671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).