[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid

C14H14BClO3 — CID 43327920

IUPAC[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid
SMILESCc1ccc(OCc2ccccc2Cl)c(B(O)O)c1
InChIInChI=1S/C14H14BClO3/c1-10-6-7-14(12(8-10)15(17)18)19-9-11-4-2-3-5-13(11)16/h2-8,17-18H,9H2,1H3
InChIKeyYWQNHKCWUMKTSL-UHFFFAOYSA-N
MW276.53 g/mol
LogP1.91
Rot. Bonds4

About [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid

[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid (PubChem CID 43327920) has the molecular formula C14H14BClO3 and a molecular weight of 276.53 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid
PubChem CID43327920
Molecular FormulaC14H14BClO3
Molecular Weight276.53 g/mol
Exact Mass276.07
IUPAC Name[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid
SMILESCc1ccc(OCc2ccccc2Cl)c(B(O)O)c1
InChIInChI=1S/C14H14BClO3/c1-10-6-7-14(12(8-10)15(17)18)19-9-11-4-2-3-5-13(11)16/h2-8,17-18H,9H2,1H3
InChIKeyYWQNHKCWUMKTSL-UHFFFAOYSA-N
XLogP1.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid?
The IUPAC name of [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid (CID 43327920) is [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid.
What is the SMILES notation for [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid?
The canonical SMILES for [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid is Cc1ccc(OCc2ccccc2Cl)c(B(O)O)c1.
What is the InChIKey of [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid?
The InChIKey is YWQNHKCWUMKTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BClO3/c1-10-6-7-14(12(8-10)15(17)18)19-9-11-4-2-3-5-13(11)16/h2-8,17-18H,9H2,1H3.
What are the key properties of [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid?
[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid has a molecular weight of 276.53 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid is sourced from PubChem (CID 43327920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).