5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid

C16H15BrO3 — CID 114896137

IUPAC5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
SMILESCc1ccc(C)c(Oc2ccc(Br)cc2C(=O)O)c1C
InChIInChI=1S/C16H15BrO3/c1-9-4-5-10(2)15(11(9)3)20-14-7-6-12(17)8-13(14)16(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyIZCBTLCQEBLABV-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.86
Rot. Bonds3

About 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid

5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid (PubChem CID 114896137) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
PubChem CID114896137
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
SMILESCc1ccc(C)c(Oc2ccc(Br)cc2C(=O)O)c1C
InChIInChI=1S/C16H15BrO3/c1-9-4-5-10(2)15(11(9)3)20-14-7-6-12(17)8-13(14)16(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyIZCBTLCQEBLABV-UHFFFAOYSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
4-bromo-2-(2,3,6-trimethylphenoxy)aniline
CID 65342539
5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
CID 114896173
5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid
CID 104629704
5-bromo-2-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzoic acid
CID 107730186
1-[5-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971527
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid
CID 107730249
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
4-(5-bromo-2-methylphenoxy)-2-methylpyrimidine-5-carboxylic acid
CID 114213953
5-bromo-2-(2,3-dimethylphenyl)benzoic acid
CID 114032340
5-bromo-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxybenzoic acid
CID 107730175

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid (CID 114896137) is 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid is Cc1ccc(C)c(Oc2ccc(Br)cc2C(=O)O)c1C.
What is the InChIKey of 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid?
The InChIKey is IZCBTLCQEBLABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-9-4-5-10(2)15(11(9)3)20-14-7-6-12(17)8-13(14)16(18)19/h4-8H,1-3H3,(H,18,19).
What are the key properties of 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid?
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid is sourced from PubChem (CID 114896137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).