[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid

C14H13BClFO4 — CID 107882716

IUPAC[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid
SMILESCOc1ccc(OCc2ccc(Cl)c(F)c2)c(B(O)O)c1
InChIInChI=1S/C14H13BClFO4/c1-20-10-3-5-14(11(7-10)15(18)19)21-8-9-2-4-12(16)13(17)6-9/h2-7,18-19H,8H2,1H3
InChIKeyOFYHUZWHLVEIPZ-UHFFFAOYSA-N
MW310.52 g/mol
LogP1.75
Rot. Bonds5

About [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid

[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid (PubChem CID 107882716) has the molecular formula C14H13BClFO4 and a molecular weight of 310.52 g/mol. Its IUPAC name is [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid
PubChem CID107882716
Molecular FormulaC14H13BClFO4
Molecular Weight310.52 g/mol
Exact Mass310.06
IUPAC Name[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid
SMILESCOc1ccc(OCc2ccc(Cl)c(F)c2)c(B(O)O)c1
InChIInChI=1S/C14H13BClFO4/c1-20-10-3-5-14(11(7-10)15(18)19)21-8-9-2-4-12(16)13(17)6-9/h2-7,18-19H,8H2,1H3
InChIKeyOFYHUZWHLVEIPZ-UHFFFAOYSA-N
XLogP1.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 51.75
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

[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 107882261
[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 107878670
[3-[(4-chloro-3-fluorophenyl)methoxy]-4-methoxyphenyl]methanol
CID 107882229
2-bromo-4-[(4-chloro-3-fluorophenoxy)methyl]-1-methoxybenzene
CID 82716215
2-[(3-chloro-4-fluorophenyl)methoxy]-4-methoxybenzoic acid
CID 103037706
1-chloro-2-fluoro-4-[(5-fluoro-2-methylphenoxy)methyl]benzene
CID 107888398
[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
2-(chloromethyl)-1-[(3,4-difluorophenyl)methoxy]-4-methoxybenzene
CID 82919668
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxyaniline
CID 43332349
4-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]butan-2-one
CID 107881269
(1S)-1-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-fluorophenyl]ethanol
CID 107882473
1-chloro-4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzene
CID 107888358

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid (CID 107882716) is [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid is COc1ccc(OCc2ccc(Cl)c(F)c2)c(B(O)O)c1.
What is the InChIKey of [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid?
The InChIKey is OFYHUZWHLVEIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClFO4/c1-20-10-3-5-14(11(7-10)15(18)19)21-8-9-2-4-12(16)13(17)6-9/h2-7,18-19H,8H2,1H3.
What are the key properties of [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid?
[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid has a molecular weight of 310.52 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid is sourced from PubChem (CID 107882716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).