ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate

C28H30F3NO4 — CID 58008321

IUPACethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCCOC(=O)CN(C)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H30F3NO4/c1-6-34-26(33)18-32(5)24-16-9-20(19-7-12-23(13-8-19)36-28(29,30)31)17-25(24)35-22-14-10-21(11-15-22)27(2,3)4/h7-17H,6,18H2,1-5H3
InChIKeyLRRWILHAGGQJCQ-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.34
Rot. Bonds8

About ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate

ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate (PubChem CID 58008321) has the molecular formula C28H30F3NO4 and a molecular weight of 501.55 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate
PubChem CID58008321
Molecular FormulaC28H30F3NO4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCCOC(=O)CN(C)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H30F3NO4/c1-6-34-26(33)18-32(5)24-16-9-20(19-7-12-23(13-8-19)36-28(29,30)31)17-25(24)35-22-14-10-21(11-15-22)27(2,3)4/h7-17H,6,18H2,1-5H3
InChIKeyLRRWILHAGGQJCQ-UHFFFAOYSA-N
XLogP7.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate (CID 58008321) is ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate is CCOC(=O)CN(C)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The InChIKey is LRRWILHAGGQJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4/c1-6-34-26(33)18-32(5)24-16-9-20(19-7-12-23(13-8-19)36-28(29,30)31)17-25(24)35-22-14-10-21(11-15-22)27(2,3)4/h7-17H,6,18H2,1-5H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
ethyl 2-[2-(4-tert-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate has a molecular weight of 501.55 g/mol, XLogP of 7.34, 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-butylphenoxy)-N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetate is sourced from PubChem (CID 58008321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).