5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid

C16H13F3O4 — CID 67832312

IUPAC5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid
SMILESCOc1cc(C)c(Oc2cccc(C(F)(F)F)c2)c(C(=O)O)c1
InChIInChI=1S/C16H13F3O4/c1-9-6-12(22-2)8-13(15(20)21)14(9)23-11-5-3-4-10(7-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyDKRAKVQDBFVGKQ-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.51
Rot. Bonds4

About 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid

5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 67832312) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID67832312
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid
SMILESCOc1cc(C)c(Oc2cccc(C(F)(F)F)c2)c(C(=O)O)c1
InChIInChI=1S/C16H13F3O4/c1-9-6-12(22-2)8-13(15(20)21)14(9)23-11-5-3-4-10(7-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyDKRAKVQDBFVGKQ-UHFFFAOYSA-N
XLogP4.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxylic acid
CID 157036894
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 11723882
6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 4271775
4-(2,6-dimethoxyphenoxy)-2-methylbenzoic acid
CID 62136478
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
3-methoxy-2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]but-2-enoic acid
CID 139654305
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
5-(methylsulfamoyl)-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 155342907
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid (CID 67832312) is 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid is COc1cc(C)c(Oc2cccc(C(F)(F)F)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is DKRAKVQDBFVGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-9-6-12(22-2)8-13(15(20)21)14(9)23-11-5-3-4-10(7-11)16(17,18)19/h3-8H,1-2H3,(H,20,21).
What are the key properties of 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid?
5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 326.27 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 67832312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).