ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate

C28H29F3O6 — CID 58008144

IUPACethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(O)cc(-c2ccc(OC(F)(F)F)cc2)cc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H29F3O6/c1-5-34-25(33)17-36-26-23(32)14-20(19-8-12-22(13-9-19)37-28(29,30)31)15-24(26)35-16-18-6-10-21(11-7-18)27(2,3)4/h6-15,32H,5,16-17H2,1-4H3
InChIKeyXEEDFHMMXDNKQK-UHFFFAOYSA-N
MW518.53 g/mol
LogP6.78
Rot. Bonds9

About ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate

ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate (PubChem CID 58008144) has the molecular formula C28H29F3O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
PubChem CID58008144
Molecular FormulaC28H29F3O6
Molecular Weight518.53 g/mol
Exact Mass518.19
IUPAC Nameethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(O)cc(-c2ccc(OC(F)(F)F)cc2)cc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H29F3O6/c1-5-34-25(33)17-36-26-23(32)14-20(19-8-12-22(13-9-19)37-28(29,30)31)15-24(26)35-16-18-6-10-21(11-7-18)27(2,3)4/h6-15,32H,5,16-17H2,1-4H3
InChIKeyXEEDFHMMXDNKQK-UHFFFAOYSA-N
XLogP6.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58007711
1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 58007699
ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
CID 58007904
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
CID 58007883
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 2-[2-(3-tert-butylphenoxy)-4-[3-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008162
ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 58007971
ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
CID 58007753
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008125
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
ethyl 2-[2-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate (CID 58008144) is ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate is CCOC(=O)COc1c(O)cc(-c2ccc(OC(F)(F)F)cc2)cc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
The InChIKey is XEEDFHMMXDNKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O6/c1-5-34-25(33)17-36-26-23(32)14-20(19-8-12-22(13-9-19)37-28(29,30)31)15-24(26)35-16-18-6-10-21(11-7-18)27(2,3)4/h6-15,32H,5,16-17H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate has a molecular weight of 518.53 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate is sourced from PubChem (CID 58008144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).