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

C16H13F3O4 — CID 11723882

IUPAC2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2cccc(C(F)(F)F)c2)c(O)c(C(=O)O)c1
InChIInChI=1S/C16H13F3O4/c1-9-5-10(14(20)13(6-9)15(21)22)8-23-12-4-2-3-11(7-12)16(17,18)19/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyUTXOAQXWABWEBC-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.00
Rot. Bonds4

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

2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 11723882) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID11723882
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2cccc(C(F)(F)F)c2)c(O)c(C(=O)O)c1
InChIInChI=1S/C16H13F3O4/c1-9-5-10(14(20)13(6-9)15(21)22)8-23-12-4-2-3-11(7-12)16(17,18)19/h2-7,20H,8H2,1H3,(H,21,22)
InChIKeyUTXOAQXWABWEBC-UHFFFAOYSA-N
XLogP4.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
2-[[3-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221120
3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid
CID 10044925
3-[(2,3-dichlorophenoxy)methyl]-2-hydroxy-5-methylbenzoic acid
CID 10404151
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
CID 172637981
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 71150981
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
5-methoxy-3-methyl-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 67832312
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 11723882) is 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid is Cc1cc(COc2cccc(C(F)(F)F)c2)c(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is UTXOAQXWABWEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-9-5-10(14(20)13(6-9)15(21)22)8-23-12-4-2-3-11(7-12)16(17,18)19/h2-7,20H,8H2,1H3,(H,21,22).
What are the key properties of 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 326.27 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 11723882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).