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

C22H17F3O4 — CID 151514749

IUPACmethyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H17F3O4/c1-27-21(26)12-15-6-2-3-11-20(15)29-19-10-5-9-18(14-19)28-17-8-4-7-16(13-17)22(23,24)25/h2-11,13-14H,12H2,1H3
InChIKeyPTFPUSACJLZZKS-UHFFFAOYSA-N
MW402.37 g/mol
LogP6.01
Rot. Bonds6

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

methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate (PubChem CID 151514749) has the molecular formula C22H17F3O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
PubChem CID151514749
Molecular FormulaC22H17F3O4
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Namemethyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H17F3O4/c1-27-21(26)12-15-6-2-3-11-20(15)29-19-10-5-9-18(14-19)28-17-8-4-7-16(13-17)22(23,24)25/h2-11,13-14H,12H2,1H3
InChIKeyPTFPUSACJLZZKS-UHFFFAOYSA-N
XLogP6.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 3700252
[2-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 19627404
methyl 2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetate
CID 142566690
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530
methyl 2-(5-methyl-2-phenoxyphenyl)acetate
CID 158548362
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
methyl 2,2-difluoro-2-(3-phenoxyphenyl)acetate
CID 149187727
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate (CID 151514749) is methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate is COC(=O)Cc1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate?
The InChIKey is PTFPUSACJLZZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O4/c1-27-21(26)12-15-6-2-3-11-20(15)29-19-10-5-9-18(14-19)28-17-8-4-7-16(13-17)22(23,24)25/h2-11,13-14H,12H2,1H3.
What are the key properties of methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate?
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate has a molecular weight of 402.37 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate is sourced from PubChem (CID 151514749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).