ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate

C28H27F3O5 — CID 58007711

IUPACethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H27F3O5/c1-5-34-25(32)17-35-24-15-10-20(18-8-13-22(14-9-18)36-28(29,30)31)16-23(24)26(33)19-6-11-21(12-7-19)27(2,3)4/h6-16H,5,17H2,1-4H3
InChIKeyBMNWQMWPGKLCOM-UHFFFAOYSA-N
MW500.51 g/mol
LogP6.72
Rot. Bonds8

About ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate

ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate (PubChem CID 58007711) has the molecular formula C28H27F3O5 and a molecular weight of 500.51 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
PubChem CID58007711
Molecular FormulaC28H27F3O5
Molecular Weight500.51 g/mol
Exact Mass500.18
IUPAC Nameethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H27F3O5/c1-5-34-25(32)17-35-24-15-10-20(18-8-13-22(14-9-18)36-28(29,30)31)16-23(24)26(33)19-6-11-21(12-7-19)27(2,3)4/h6-16H,5,17H2,1-4H3
InChIKeyBMNWQMWPGKLCOM-UHFFFAOYSA-N
XLogP6.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
CID 58007883
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008144
ethyl 2-[2-(3-tert-butylphenoxy)-4-[3-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008162
ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
CID 58007753
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008125
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate
CID 70960934
ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
CID 58007904
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate (CID 58007711) is ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
The InChIKey is BMNWQMWPGKLCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O5/c1-5-34-25(32)17-35-24-15-10-20(18-8-13-22(14-9-18)36-28(29,30)31)16-23(24)26(33)19-6-11-21(12-7-19)27(2,3)4/h6-16H,5,17H2,1-4H3.
What are the key properties of ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate?
ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate has a molecular weight of 500.51 g/mol, XLogP of 6.72, 8 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-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate is sourced from PubChem (CID 58007711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).