[2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid

C14H13BCl2O3 — CID 65316782

IUPAC[2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid
SMILESCc1ccc(OCc2cc(Cl)ccc2Cl)c(B(O)O)c1
InChIInChI=1S/C14H13BCl2O3/c1-9-2-5-14(12(6-9)15(18)19)20-8-10-7-11(16)3-4-13(10)17/h2-7,18-19H,8H2,1H3
InChIKeyVMCQYEHOGWNPMT-UHFFFAOYSA-N
MW310.97 g/mol
LogP2.56
Rot. Bonds4

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

[2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid (PubChem CID 65316782) has the molecular formula C14H13BCl2O3 and a molecular weight of 310.97 g/mol. Its IUPAC name is [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid
PubChem CID65316782
Molecular FormulaC14H13BCl2O3
Molecular Weight310.97 g/mol
Exact Mass310.03
IUPAC Name[2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid
SMILESCc1ccc(OCc2cc(Cl)ccc2Cl)c(B(O)O)c1
InChIInChI=1S/C14H13BCl2O3/c1-9-2-5-14(12(6-9)15(18)19)20-8-10-7-11(16)3-4-13(10)17/h2-7,18-19H,8H2,1H3
InChIKeyVMCQYEHOGWNPMT-UHFFFAOYSA-N
XLogP2.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.97
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dichlorophenyl)methoxy]-5-methylbenzaldehyde
CID 65317531
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926
[5-chloro-2-[(2,5-dimethylphenyl)methoxy]phenyl]methanol
CID 61482150
1-[5-chloro-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanone
CID 106863598
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzoic acid
CID 60711590
[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648
1-[5-chloro-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 65318702
[2-[(2-chloro-5-fluorophenyl)methoxy]-5-methylphenyl]methanol
CID 102616489
5-bromo-2-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 65317579
1,4-dichloro-2-[(4-methylphenyl)methoxy]benzene
CID 71651492
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid?
The IUPAC name of [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid (CID 65316782) is [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid.
What is the SMILES notation for [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid?
The canonical SMILES for [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid is Cc1ccc(OCc2cc(Cl)ccc2Cl)c(B(O)O)c1.
What is the InChIKey of [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid?
The InChIKey is VMCQYEHOGWNPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BCl2O3/c1-9-2-5-14(12(6-9)15(18)19)20-8-10-7-11(16)3-4-13(10)17/h2-7,18-19H,8H2,1H3.
What are the key properties of [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid?
[2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid has a molecular weight of 310.97 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dichlorophenyl)methoxy]-5-methylphenyl]boronic acid is sourced from PubChem (CID 65316782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).