methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate

C16H13F3O4 — CID 135331023

IUPACmethyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(O)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3O4/c1-22-15(21)8-10-3-2-4-12(7-10)23-14-6-5-11(20)9-13(14)16(17,18)19/h2-7,9,20H,8H2,1H3
InChIKeyPTSBJXUJGVDOKF-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate

methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 135331023) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID135331023
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Namemethyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(O)cc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3O4/c1-22-15(21)8-10-3-2-4-12(7-10)23-14-6-5-11(20)9-13(14)16(17,18)19/h2-7,9,20H,8H2,1H3
InChIKeyPTSBJXUJGVDOKF-UHFFFAOYSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate (CID 135331023) is methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate is COC(=O)Cc1cccc(Oc2ccc(O)cc2C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is PTSBJXUJGVDOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-22-15(21)8-10-3-2-4-12(7-10)23-14-6-5-11(20)9-13(14)16(17,18)19/h2-7,9,20H,8H2,1H3.
What are the key properties of methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 326.27 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 135331023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).