ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate

C21H23F3O5 — CID 58008122

IUPACethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1O)C(=O)OCC
InChIInChI=1S/C21H23F3O5/c1-3-5-6-19(20(26)27-4-2)28-18-12-9-15(13-17(18)25)14-7-10-16(11-8-14)29-21(22,23)24/h7-13,19,25H,3-6H2,1-2H3
InChIKeyIZDBUVHYRYQRIG-UHFFFAOYSA-N
MW412.40 g/mol
LogP5.46
Rot. Bonds9

About ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate

ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate (PubChem CID 58008122) has the molecular formula C21H23F3O5 and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
PubChem CID58008122
Molecular FormulaC21H23F3O5
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Nameethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1O)C(=O)OCC
InChIInChI=1S/C21H23F3O5/c1-3-5-6-19(20(26)27-4-2)28-18-12-9-15(13-17(18)25)14-7-10-16(11-8-14)29-21(22,23)24/h7-13,19,25H,3-6H2,1-2H3
InChIKeyIZDBUVHYRYQRIG-UHFFFAOYSA-N
XLogP5.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[4-(trifluoromethoxy)phenoxy]-5-[4-(trifluoromethoxy)phenyl]phenoxy]octanoate
CID 58007982
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008125
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
2-fluoro-5-[4-(trifluoromethoxy)phenyl]phenol
CID 53219695
ethyl 2-(3,5-difluorophenoxy)hexanoate
CID 134817597
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide
CID 168861921
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
The IUPAC name of ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate (CID 58008122) is ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate is CCCCC(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1O)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
The InChIKey is IZDBUVHYRYQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O5/c1-3-5-6-19(20(26)27-4-2)28-18-12-9-15(13-17(18)25)14-7-10-16(11-8-14)29-21(22,23)24/h7-13,19,25H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate has a molecular weight of 412.40 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate is sourced from PubChem (CID 58008122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).