ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate

C21H20F4O5 — CID 71715892

IUPACethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OCc3cc(F)cc(OC(F)(F)F)c3)cc2)COC1
InChIInChI=1S/C21H20F4O5/c1-2-28-19(26)10-20(12-27-13-20)15-3-5-17(6-4-15)29-11-14-7-16(22)9-18(8-14)30-21(23,24)25/h3-9H,2,10-13H2,1H3
InChIKeyBHYARSVBDQKPCE-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.52
Rot. Bonds8

About ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate

ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate (PubChem CID 71715892) has the molecular formula C21H20F4O5 and a molecular weight of 428.38 g/mol. Its IUPAC name is ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
PubChem CID71715892
Molecular FormulaC21H20F4O5
Molecular Weight428.38 g/mol
Exact Mass428.12
IUPAC Nameethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OCc3cc(F)cc(OC(F)(F)F)c3)cc2)COC1
InChIInChI=1S/C21H20F4O5/c1-2-28-19(26)10-20(12-27-13-20)15-3-5-17(6-4-15)29-11-14-7-16(22)9-18(8-14)30-21(23,24)25/h3-9H,2,10-13H2,1H3
InChIKeyBHYARSVBDQKPCE-UHFFFAOYSA-N
XLogP4.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71715836
ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
CID 71715891
ethyl 2-[3-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetate
CID 71715835
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
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 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
2-[3-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71715893
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
1-fluoro-3-propyl-5-(trifluoromethoxy)benzene
CID 142581036
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
CID 21269162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate (CID 71715892) is ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate is CCOC(=O)CC1(c2ccc(OCc3cc(F)cc(OC(F)(F)F)c3)cc2)COC1.
What is the InChIKey of ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The InChIKey is BHYARSVBDQKPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O5/c1-2-28-19(26)10-20(12-27-13-20)15-3-5-17(6-4-15)29-11-14-7-16(22)9-18(8-14)30-21(23,24)25/h3-9H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate has a molecular weight of 428.38 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]phenyl]oxetan-3-yl]acetate is sourced from PubChem (CID 71715892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).