4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid

C15H12BrClO3 — CID 107724901

IUPAC4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2Cl)cc(C)c1Br
InChIInChI=1S/C15H12BrClO3/c1-8-5-11(6-9(2)14(8)16)20-13-4-3-10(15(18)19)7-12(13)17/h3-7H,1-2H3,(H,18,19)
InChIKeyVZLQIUKTIDMVEK-UHFFFAOYSA-N
MW355.62 g/mol
LogP5.21
Rot. Bonds3

About 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid

4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid (PubChem CID 107724901) has the molecular formula C15H12BrClO3 and a molecular weight of 355.62 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
PubChem CID107724901
Molecular FormulaC15H12BrClO3
Molecular Weight355.62 g/mol
Exact Mass353.97
IUPAC Name4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2Cl)cc(C)c1Br
InChIInChI=1S/C15H12BrClO3/c1-8-5-11(6-9(2)14(8)16)20-13-4-3-10(15(18)19)7-12(13)17/h3-7H,1-2H3,(H,18,19)
InChIKeyVZLQIUKTIDMVEK-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

4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
CID 83234294
3-chloro-4-pyridin-4-yloxybenzoic acid;hydrochloride
CID 54593353
4-(4-bromo-3,5-dimethylphenoxy)-2-chlorobenzoic acid
CID 107726797
1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone
CID 107724721
4-[(3-bromo-2-pyridinyl)oxy]-3-chlorobenzoic acid
CID 61396283
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
CID 104779128
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid?
The IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid (CID 107724901) is 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid?
The canonical SMILES for 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid is Cc1cc(Oc2ccc(C(=O)O)cc2Cl)cc(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid?
The InChIKey is VZLQIUKTIDMVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3/c1-8-5-11(6-9(2)14(8)16)20-13-4-3-10(15(18)19)7-12(13)17/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid?
4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic 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 4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid is sourced from PubChem (CID 107724901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).