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

C28H29F3O6 — CID 58007860

IUPACethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H29F3O6/c1-5-33-26(32)18-35-25-16-23(36-21-10-12-22(13-11-21)37-28(29,30)31)14-15-24(25)34-17-19-6-8-20(9-7-19)27(2,3)4/h6-16H,5,17-18H2,1-4H3
InChIKeyRSKURWALPYLVGQ-UHFFFAOYSA-N
MW518.53 g/mol
LogP7.20
Rot. Bonds10

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

ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate (PubChem CID 58007860) 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]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate
PubChem CID58007860
Molecular FormulaC28H29F3O6
Molecular Weight518.53 g/mol
Exact Mass518.19
IUPAC Nameethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H29F3O6/c1-5-33-26(32)18-35-25-16-23(36-21-10-12-22(13-11-21)37-28(29,30)31)14-15-24(25)34-17-19-6-8-20(9-7-19)27(2,3)4/h6-16H,5,17-18H2,1-4H3
InChIKeyRSKURWALPYLVGQ-UHFFFAOYSA-N
XLogP7.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 57.20
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-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate (CID 58007860) is ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate is CCOC(=O)COc1cc(Oc2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
The InChIKey is RSKURWALPYLVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O6/c1-5-33-26(32)18-35-25-16-23(36-21-10-12-22(13-11-21)37-28(29,30)31)14-15-24(25)34-17-19-6-8-20(9-7-19)27(2,3)4/h6-16H,5,17-18H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate?
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenoxy]phenoxy]acetate has a molecular weight of 518.53 g/mol, XLogP of 7.20, 10 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]acetate is sourced from PubChem (CID 58007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).