[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid

C13H9BCl2O4 — CID 21088114

IUPAC[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid
SMILESO=C(Oc1cccc(B(O)O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H9BCl2O4/c15-10-5-2-6-11(16)12(10)13(17)20-9-4-1-3-8(7-9)14(18)19/h1-7,18-19H
InChIKeyZWTYUDFYRAHEEY-UHFFFAOYSA-N
MW310.93 g/mol
LogP1.89
Rot. Bonds3

About [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid

[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid (PubChem CID 21088114) has the molecular formula C13H9BCl2O4 and a molecular weight of 310.93 g/mol. Its IUPAC name is [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid
PubChem CID21088114
Molecular FormulaC13H9BCl2O4
Molecular Weight310.93 g/mol
Exact Mass310.00
IUPAC Name[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid
SMILESO=C(Oc1cccc(B(O)O)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H9BCl2O4/c15-10-5-2-6-11(16)12(10)13(17)20-9-4-1-3-8(7-9)14(18)19/h1-7,18-19H
InChIKeyZWTYUDFYRAHEEY-UHFFFAOYSA-N
XLogP1.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.93
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl) 2,6-dichlorobenzoate
CID 54207738
[3-(3-chlorophenoxy)phenyl]boronic acid
CID 163253662
(3-methoxyphenyl)boronic acid
CID 2734370
(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
CID 3383477
[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate
CID 2774295
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid
CID 133061802
(2,6-dichlorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 112694085
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
[4-[3,5-bis[(4-boronobenzoyl)oxy]phenoxy]carbonylphenyl]boronic acid
CID 11398963
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid?
The IUPAC name of [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid (CID 21088114) is [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid.
What is the SMILES notation for [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid?
The canonical SMILES for [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid is O=C(Oc1cccc(B(O)O)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid?
The InChIKey is ZWTYUDFYRAHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BCl2O4/c15-10-5-2-6-11(16)12(10)13(17)20-9-4-1-3-8(7-9)14(18)19/h1-7,18-19H.
What are the key properties of [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid?
[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid has a molecular weight of 310.93 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid is sourced from PubChem (CID 21088114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).