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

C31H35F3O5 — CID 58008125

IUPACethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C31H35F3O5/c1-6-8-9-27(29(35)36-7-2)38-26-19-12-22(21-10-15-25(16-11-21)39-31(32,33)34)20-28(26)37-24-17-13-23(14-18-24)30(3,4)5/h10-20,27H,6-9H2,1-5H3
InChIKeyIJOQEWJZNZSPLA-UHFFFAOYSA-N
MW544.61 g/mol
LogP8.84
Rot. Bonds11

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

ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate (PubChem CID 58008125) has the molecular formula C31H35F3O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
PubChem CID58008125
Molecular FormulaC31H35F3O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C31H35F3O5/c1-6-8-9-27(29(35)36-7-2)38-26-19-12-22(21-10-15-25(16-11-21)39-31(32,33)34)20-28(26)37-24-17-13-23(14-18-24)30(3,4)5/h10-20,27H,6-9H2,1-5H3
InChIKeyIJOQEWJZNZSPLA-UHFFFAOYSA-N
XLogP8.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 58.84
H-Bond Donors ≤ 50
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-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008122
ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
CID 58007753
[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 58007706
ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58007711
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
CID 58007883
ethyl 2-[2-(3-tert-butylphenoxy)-4-[3-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008162
(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008029
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate
CID 70960934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate (CID 58008125) is ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate is CCCCC(Oc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
The InChIKey is IJOQEWJZNZSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O5/c1-6-8-9-27(29(35)36-7-2)38-26-19-12-22(21-10-15-25(16-11-21)39-31(32,33)34)20-28(26)37-24-17-13-23(14-18-24)30(3,4)5/h10-20,27H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate?
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate has a molecular weight of 544.61 g/mol, XLogP of 8.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate is sourced from PubChem (CID 58008125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).