3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid

C16H15ClO3 — CID 105405731

IUPAC3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C16H15ClO3/c1-9-4-5-12(16(18)19)8-14(9)20-15-10(2)6-13(17)7-11(15)3/h4-8H,1-3H3,(H,18,19)
InChIKeyULFWHSAYKMJWAV-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.76
Rot. Bonds3

About 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid

3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid (PubChem CID 105405731) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
PubChem CID105405731
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C16H15ClO3/c1-9-4-5-12(16(18)19)8-14(9)20-15-10(2)6-13(17)7-11(15)3/h4-8H,1-3H3,(H,18,19)
InChIKeyULFWHSAYKMJWAV-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzoic acid
CID 105405869
3-(6-chloropyridazin-3-yl)oxy-4-methylbenzoic acid
CID 61396298
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid
CID 107554749
3-(7-chloro-6-methoxyquinazolin-4-yl)oxy-4-methylbenzoic acid
CID 169304234
4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 62960017
3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
CID 113432161
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid?
The IUPAC name of 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid (CID 105405731) is 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid.
What is the SMILES notation for 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid?
The canonical SMILES for 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Oc1c(C)cc(Cl)cc1C.
What is the InChIKey of 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid?
The InChIKey is ULFWHSAYKMJWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-9-4-5-12(16(18)19)8-14(9)20-15-10(2)6-13(17)7-11(15)3/h4-8H,1-3H3,(H,18,19).
What are the key properties of 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid?
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid has a molecular weight of 290.75 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid is sourced from PubChem (CID 105405731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).