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

C15H13BrO3 — CID 107282422

IUPAC2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)c(Br)c2)c(C)c1
InChIInChI=1S/C15H13BrO3/c1-9-3-6-14(10(2)7-9)19-11-4-5-12(15(17)18)13(16)8-11/h3-8H,1-2H3,(H,17,18)
InChIKeyJBTFONJYKQSPIF-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.56
Rot. Bonds3

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

2-bromo-4-(2,4-dimethylphenoxy)benzoic acid (PubChem CID 107282422) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
PubChem CID107282422
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)c(Br)c2)c(C)c1
InChIInChI=1S/C15H13BrO3/c1-9-3-6-14(10(2)7-9)19-11-4-5-12(15(17)18)13(16)8-11/h3-8H,1-2H3,(H,17,18)
InChIKeyJBTFONJYKQSPIF-UHFFFAOYSA-N
XLogP4.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
2-bromo-4-(2-fluoro-5-methylphenoxy)benzoic acid
CID 107282560
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
1-[5-(2,4-dimethylphenoxy)-2-methylphenyl]ethanone
CID 59067571
4-(2-bromo-4-methylphenoxy)-2-methylbenzamide
CID 81273209
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid
CID 63534811
2-bromo-4-(2-tert-butylphenoxy)benzoic acid
CID 107282419
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid?
The IUPAC name of 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid (CID 107282422) is 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid?
The canonical SMILES for 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid is Cc1ccc(Oc2ccc(C(=O)O)c(Br)c2)c(C)c1.
What is the InChIKey of 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid?
The InChIKey is JBTFONJYKQSPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-9-3-6-14(10(2)7-9)19-11-4-5-12(15(17)18)13(16)8-11/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid?
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid has a molecular weight of 321.17 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,4-dimethylphenoxy)benzoic acid is sourced from PubChem (CID 107282422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).