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

C32H37F3O6 — CID 58007652

IUPACethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
SMILESCCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C32H37F3O6/c1-6-8-9-28(30(36)37-7-2)40-29-20-26(39-24-14-16-25(17-15-24)41-32(33,34)35)18-19-27(29)38-21-22-10-12-23(13-11-22)31(3,4)5/h10-20,28H,6-9,21H2,1-5H3
InChIKeyRNPFRJFFECRJQI-UHFFFAOYSA-N
MW574.64 g/mol
LogP8.75
Rot. Bonds13

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

ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate (PubChem CID 58007652) has the molecular formula C32H37F3O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
PubChem CID58007652
Molecular FormulaC32H37F3O6
Molecular Weight574.64 g/mol
Exact Mass574.25
IUPAC Nameethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate
SMILESCCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1)C(=O)OCC
InChIInChI=1S/C32H37F3O6/c1-6-8-9-28(30(36)37-7-2)40-29-20-26(39-24-14-16-25(17-15-24)41-32(33,34)35)18-19-27(29)38-21-22-10-12-23(13-11-22)31(3,4)5/h10-20,28H,6-9,21H2,1-5H3
InChIKeyRNPFRJFFECRJQI-UHFFFAOYSA-N
XLogP8.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The IUPAC name of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate (CID 58007652) is ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate.
What is the SMILES notation for ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The canonical SMILES for ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate is CCCCC(Oc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
The InChIKey is RNPFRJFFECRJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O6/c1-6-8-9-28(30(36)37-7-2)40-29-20-26(39-24-14-16-25(17-15-24)41-32(33,34)35)18-19-27(29)38-21-22-10-12-23(13-11-22)31(3,4)5/h10-20,28H,6-9,21H2,1-5H3.
What are the key properties of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate?
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate has a molecular weight of 574.64 g/mol, XLogP of 8.75, 13 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-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]hexanoate is sourced from PubChem (CID 58007652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).