ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate

C31H35F3O6 — CID 58007632

IUPACethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
SMILESCCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C31H35F3O6/c1-6-8-9-27(29(35)36-7-2)39-28-20-25(37-22-14-16-24(17-15-22)40-31(32,33)34)18-19-26(28)38-23-12-10-21(11-13-23)30(3,4)5/h10-20,27H,6-9H2,1-5H3
InChIKeyLBSGHTAIJNFNBA-UHFFFAOYSA-N
MW560.61 g/mol
LogP8.97
Rot. Bonds12

About ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate

ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate (PubChem CID 58007632) has the molecular formula C31H35F3O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
PubChem CID58007632
Molecular FormulaC31H35F3O6
Molecular Weight560.61 g/mol
Exact Mass560.24
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
SMILESCCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C31H35F3O6/c1-6-8-9-27(29(35)36-7-2)39-28-20-25(37-22-14-16-24(17-15-22)40-31(32,33)34)18-19-26(28)38-23-12-10-21(11-13-23)30(3,4)5/h10-20,27H,6-9H2,1-5H3
InChIKeyLBSGHTAIJNFNBA-UHFFFAOYSA-N
XLogP8.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate (CID 58007632) is ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate is CCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(C(C)(C)C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The InChIKey is LBSGHTAIJNFNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O6/c1-6-8-9-27(29(35)36-7-2)39-28-20-25(37-22-14-16-24(17-15-22)40-31(32,33)34)18-19-26(28)38-23-12-10-21(11-13-23)30(3,4)5/h10-20,27H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate has a molecular weight of 560.61 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate is sourced from PubChem (CID 58007632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).