3-chloro-2-(3,5-dimethylphenoxy)benzoic acid

C15H13ClO3 — CID 114067369

IUPAC3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
SMILESCc1cc(C)cc(Oc2c(Cl)cccc2C(=O)O)c1
InChIInChI=1S/C15H13ClO3/c1-9-6-10(2)8-11(7-9)19-14-12(15(17)18)4-3-5-13(14)16/h3-8H,1-2H3,(H,17,18)
InChIKeyJFZCVQAMHSDJOF-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.45
Rot. Bonds3

About 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid

3-chloro-2-(3,5-dimethylphenoxy)benzoic acid (PubChem CID 114067369) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
PubChem CID114067369
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name3-chloro-2-(3,5-dimethylphenoxy)benzoic acid
SMILESCc1cc(C)cc(Oc2c(Cl)cccc2C(=O)O)c1
InChIInChI=1S/C15H13ClO3/c1-9-6-10(2)8-11(7-9)19-14-12(15(17)18)4-3-5-13(14)16/h3-8H,1-2H3,(H,17,18)
InChIKeyJFZCVQAMHSDJOF-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 104629531
3-chloro-2-(3,5-dimethylphenoxy)aniline
CID 26189205
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
3-chloro-2-(2-methoxyphenoxy)benzoic acid
CID 113434883
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
3-fluoro-2-(3-methylphenoxy)benzoic acid
CID 55101471
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 115955919
6-chloro-2-(3,5-dimethylphenoxy)pyridine-3-carboxylic acid
CID 63376771
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
3-amino-2-(2-chloro-5-methylphenoxy)benzoic acid
CID 112579753
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid?
The IUPAC name of 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid (CID 114067369) is 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid.
What is the SMILES notation for 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid?
The canonical SMILES for 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid is Cc1cc(C)cc(Oc2c(Cl)cccc2C(=O)O)c1.
What is the InChIKey of 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid?
The InChIKey is JFZCVQAMHSDJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-9-6-10(2)8-11(7-9)19-14-12(15(17)18)4-3-5-13(14)16/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid?
3-chloro-2-(3,5-dimethylphenoxy)benzoic acid has a molecular weight of 276.72 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3,5-dimethylphenoxy)benzoic acid is sourced from PubChem (CID 114067369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).