3-(2-chloro-4,5-dimethylphenyl)benzoic acid

C15H13ClO2 — CID 115484300

IUPAC3-(2-chloro-4,5-dimethylphenyl)benzoic acid
SMILESCc1cc(Cl)c(-c2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C15H13ClO2/c1-9-6-13(14(16)7-10(9)2)11-4-3-5-12(8-11)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyLAOKEMYQKMHNGC-UHFFFAOYSA-N
MW260.72 g/mol
LogP4.32
Rot. Bonds2

About 3-(2-chloro-4,5-dimethylphenyl)benzoic acid

3-(2-chloro-4,5-dimethylphenyl)benzoic acid (PubChem CID 115484300) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)benzoic acid
PubChem CID115484300
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)benzoic acid
SMILESCc1cc(Cl)c(-c2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C15H13ClO2/c1-9-6-13(14(16)7-10(9)2)11-4-3-5-12(8-11)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyLAOKEMYQKMHNGC-UHFFFAOYSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
5-(2-chloro-4,5-dimethylphenyl)pyridine-3-carboxylic acid
CID 113319492
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
CID 67930218
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2-methoxyphenyl)benzoic acid
CID 2759547
4-(2-chloro-4-formyl-5-methylphenyl)benzoic acid
CID 173251927
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)benzoic acid?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)benzoic acid (CID 115484300) is 3-(2-chloro-4,5-dimethylphenyl)benzoic acid.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)benzoic acid?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)benzoic acid is Cc1cc(Cl)c(-c2cccc(C(=O)O)c2)cc1C.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)benzoic acid?
The InChIKey is LAOKEMYQKMHNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2/c1-9-6-13(14(16)7-10(9)2)11-4-3-5-12(8-11)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)benzoic acid?
3-(2-chloro-4,5-dimethylphenyl)benzoic acid has a molecular weight of 260.72 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethylphenyl)benzoic acid is sourced from PubChem (CID 115484300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).