ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate

C27H28F3NO5 — CID 58007883

IUPACethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Nc2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H28F3NO5/c1-5-33-25(32)17-34-23-15-10-20(31-19-8-13-22(14-9-19)36-27(28,29)30)16-24(23)35-21-11-6-18(7-12-21)26(2,3)4/h6-16,31H,5,17H2,1-4H3
InChIKeyCTPHJCJQBVCDJA-UHFFFAOYSA-N
MW503.52 g/mol
LogP7.36
Rot. Bonds9

About ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate

ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate (PubChem CID 58007883) has the molecular formula C27H28F3NO5 and a molecular weight of 503.52 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
PubChem CID58007883
Molecular FormulaC27H28F3NO5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Nc2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H28F3NO5/c1-5-33-25(32)17-34-23-15-10-20(31-19-8-13-22(14-9-19)36-27(28,29)30)16-24(23)35-21-11-6-18(7-12-21)26(2,3)4/h6-16,31H,5,17H2,1-4H3
InChIKeyCTPHJCJQBVCDJA-UHFFFAOYSA-N
XLogP7.36
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
CID 58007904
ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58007711
ethyl 2-[2-(3-tert-butylphenoxy)-4-[3-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008162
2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
CID 58008239
ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
CID 58007753
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008144
ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane
CID 143874927
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008125
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate
CID 70960934
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
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-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate (CID 58007883) is ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate is CCOC(=O)COc1ccc(Nc2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate?
The InChIKey is CTPHJCJQBVCDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5/c1-5-33-25(32)17-34-23-15-10-20(31-19-8-13-22(14-9-19)36-27(28,29)30)16-24(23)35-21-11-6-18(7-12-21)26(2,3)4/h6-16,31H,5,17H2,1-4H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate?
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate has a molecular weight of 503.52 g/mol, XLogP of 7.36, 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-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate is sourced from PubChem (CID 58007883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).