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

C22H16F4O4 — CID 12531888

IUPACmethyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(F)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16F4O4/c1-28-21(27)20(30-18-11-7-16(23)8-12-18)14-5-9-17(10-6-14)29-19-4-2-3-15(13-19)22(24,25)26/h2-13,20H,1H3
InChIKeyJWRBAGIWGHIPEJ-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.93
Rot. Bonds6

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

methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 12531888) has the molecular formula C22H16F4O4 and a molecular weight of 420.36 g/mol. Its IUPAC name is methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID12531888
Molecular FormulaC22H16F4O4
Molecular Weight420.36 g/mol
Exact Mass420.10
IUPAC Namemethyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(F)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16F4O4/c1-28-21(27)20(30-18-11-7-16(23)8-12-18)14-5-9-17(10-6-14)29-19-4-2-3-15(13-19)22(24,25)26/h2-13,20H,1H3
InChIKeyJWRBAGIWGHIPEJ-UHFFFAOYSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate (CID 12531888) is methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate is COC(=O)C(Oc1ccc(F)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is JWRBAGIWGHIPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O4/c1-28-21(27)20(30-18-11-7-16(23)8-12-18)14-5-9-17(10-6-14)29-19-4-2-3-15(13-19)22(24,25)26/h2-13,20H,1H3.
What are the key properties of methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 420.36 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 12531888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).