[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid

C13H12BClO4 — CID 142764738

IUPAC[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid
SMILESOB(O)Oc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H12BClO4/c15-11-6-4-10(5-7-11)9-18-12-2-1-3-13(8-12)19-14(16)17/h1-8,16-17H,9H2
InChIKeyCUTDUHQJMLABDZ-UHFFFAOYSA-N
MW278.50 g/mol
LogP2.27
Rot. Bonds5

About [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid

[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid (PubChem CID 142764738) has the molecular formula C13H12BClO4 and a molecular weight of 278.50 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid
PubChem CID142764738
Molecular FormulaC13H12BClO4
Molecular Weight278.50 g/mol
Exact Mass278.05
IUPAC Name[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid
SMILESOB(O)Oc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H12BClO4/c15-11-6-4-10(5-7-11)9-18-12-2-1-3-13(8-12)19-14(16)17/h1-8,16-17H,9H2
InChIKeyCUTDUHQJMLABDZ-UHFFFAOYSA-N
XLogP2.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.50
LogP ≤ 52.27
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-[(4-chlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63678280
[3-(fluoromethoxy)phenoxy]boronic acid
CID 142763366
(NZ)-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681560
4-[(4-chlorophenyl)methoxy]benzene-1,2-diol
CID 139941742
3-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 24702087
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875
[4-[(3-ethoxyphenoxy)methyl]phenyl]boronic acid
CID 62337881
methyl 2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241525
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid
CID 62337685

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid?
The IUPAC name of [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid (CID 142764738) is [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid.
What is the SMILES notation for [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid?
The canonical SMILES for [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid is OB(O)Oc1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid?
The InChIKey is CUTDUHQJMLABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BClO4/c15-11-6-4-10(5-7-11)9-18-12-2-1-3-13(8-12)19-14(16)17/h1-8,16-17H,9H2.
What are the key properties of [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid?
[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid has a molecular weight of 278.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid is sourced from PubChem (CID 142764738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).