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

C31H36F3NO4 — CID 58008053

IUPACethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCCCCN(CC(=O)OCC)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36F3NO4/c1-6-8-19-35(21-29(36)37-7-2)27-18-11-23(22-9-14-26(15-10-22)39-31(32,33)34)20-28(27)38-25-16-12-24(13-17-25)30(3,4)5/h9-18,20H,6-8,19,21H2,1-5H3
InChIKeySPGBLPHZBOARBD-UHFFFAOYSA-N
MW543.63 g/mol
LogP8.51
Rot. Bonds11

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

ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate (PubChem CID 58008053) has the molecular formula C31H36F3NO4 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate
PubChem CID58008053
Molecular FormulaC31H36F3NO4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Nameethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCCCCN(CC(=O)OCC)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36F3NO4/c1-6-8-19-35(21-29(36)37-7-2)27-18-11-23(22-9-14-26(15-10-22)39-31(32,33)34)20-28(27)38-25-16-12-24(13-17-25)30(3,4)5/h9-18,20H,6-8,19,21H2,1-5H3
InChIKeySPGBLPHZBOARBD-UHFFFAOYSA-N
XLogP8.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The IUPAC name of ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate (CID 58008053) is ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The canonical SMILES for ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate is CCCCN(CC(=O)OCC)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The InChIKey is SPGBLPHZBOARBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3NO4/c1-6-8-19-35(21-29(36)37-7-2)27-18-11-23(22-9-14-26(15-10-22)39-31(32,33)34)20-28(27)38-25-16-12-24(13-17-25)30(3,4)5/h9-18,20H,6-8,19,21H2,1-5H3.
What are the key properties of ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate?
ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate has a molecular weight of 543.63 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-butyl-2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]anilino]acetate is sourced from PubChem (CID 58008053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).