2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid

C15H12BrClO3 — CID 114888598

IUPAC2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
SMILESCc1cc(Cl)cc(C)c1Oc1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H12BrClO3/c1-8-6-10(17)7-9(2)14(8)20-12-5-3-4-11(16)13(12)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyQLDIBHSSGOZSJL-UHFFFAOYSA-N
MW355.62 g/mol
LogP5.21
Rot. Bonds3

About 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid

2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid (PubChem CID 114888598) has the molecular formula C15H12BrClO3 and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
PubChem CID114888598
Molecular FormulaC15H12BrClO3
Molecular Weight355.62 g/mol
Exact Mass353.97
IUPAC Name2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
SMILESCc1cc(Cl)cc(C)c1Oc1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H12BrClO3/c1-8-6-10(17)7-9(2)14(8)20-12-5-3-4-11(16)13(12)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyQLDIBHSSGOZSJL-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(4-chloro-2,6-dimethylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 114883438
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
2-bromo-6-(3-chloro-2-fluorophenoxy)benzoic acid
CID 114888729
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731
2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
CID 114888655
1-[2-(4-chloro-2,6-dimethylphenoxy)phenyl]propan-1-one
CID 115994681
2-chloro-6-(4-chloro-2,6-dimethylphenoxy)benzenecarboximidamide
CID 63525012
5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 123762849
3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid
CID 14644844

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid?
The IUPAC name of 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid (CID 114888598) is 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid?
The canonical SMILES for 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid is Cc1cc(Cl)cc(C)c1Oc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid?
The InChIKey is QLDIBHSSGOZSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3/c1-8-6-10(17)7-9(2)14(8)20-12-5-3-4-11(16)13(12)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid?
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid has a molecular weight of 355.62 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid is sourced from PubChem (CID 114888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).