4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid

C18H15F3O5 — CID 157226623

IUPAC4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)OCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15F3O5/c19-18(20,21)26-15-7-3-13(4-8-15)11-16(22)25-10-9-12-1-5-14(6-2-12)17(23)24/h1-8H,9-11H2,(H,23,24)
InChIKeyATPNFXOYDHVELM-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.61
Rot. Bonds7

About 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid

4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid (PubChem CID 157226623) has the molecular formula C18H15F3O5 and a molecular weight of 368.31 g/mol. Its IUPAC name is 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid
PubChem CID157226623
Molecular FormulaC18H15F3O5
Molecular Weight368.31 g/mol
Exact Mass368.09
IUPAC Name4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)OCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15F3O5/c19-18(20,21)26-15-7-3-13(4-8-15)11-16(22)25-10-9-12-1-5-14(6-2-12)17(23)24/h1-8H,9-11H2,(H,23,24)
InChIKeyATPNFXOYDHVELM-UHFFFAOYSA-N
XLogP3.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]benzamide
CID 175987906
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylbenzoic acid
CID 168764561
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid (CID 157226623) is 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid is O=C(Cc1ccc(OC(F)(F)F)cc1)OCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid?
The InChIKey is ATPNFXOYDHVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O5/c19-18(20,21)26-15-7-3-13(4-8-15)11-16(22)25-10-9-12-1-5-14(6-2-12)17(23)24/h1-8H,9-11H2,(H,23,24).
What are the key properties of 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid?
4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid has a molecular weight of 368.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid is sourced from PubChem (CID 157226623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).