ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate

C21H20F4O4 — CID 71715835

IUPACethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OCc3ccc(C(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C21H20F4O4/c1-2-28-19(26)10-20(12-27-13-20)15-4-6-16(7-5-15)29-11-14-3-8-17(18(22)9-14)21(23,24)25/h3-9H,2,10-13H2,1H3
InChIKeyIMSCHYBTEJHJFX-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.64
Rot. Bonds7

About ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate

ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate (PubChem CID 71715835) has the molecular formula C21H20F4O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
PubChem CID71715835
Molecular FormulaC21H20F4O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Nameethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OCc3ccc(C(F)(F)F)c(F)c3)cc2)COC1
InChIInChI=1S/C21H20F4O4/c1-2-28-19(26)10-20(12-27-13-20)15-4-6-16(7-5-15)29-11-14-3-8-17(18(22)9-14)21(23,24)25/h3-9H,2,10-13H2,1H3
InChIKeyIMSCHYBTEJHJFX-UHFFFAOYSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
CID 71715891
ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
CID 71715892
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
2-[3-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71715893
2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71715836
ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate
CID 71715153
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 144733590
ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499210
ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 86302237
2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 144798742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate (CID 71715835) is ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate is CCOC(=O)CC1(c2ccc(OCc3ccc(C(F)(F)F)c(F)c3)cc2)COC1.
What is the InChIKey of ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The InChIKey is IMSCHYBTEJHJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O4/c1-2-28-19(26)10-20(12-27-13-20)15-4-6-16(7-5-15)29-11-14-3-8-17(18(22)9-14)21(23,24)25/h3-9H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate has a molecular weight of 412.38 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate is sourced from PubChem (CID 71715835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).