ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate

C30H34F3NO4 — CID 58007837

IUPACethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCCCN(CC(=O)OCC)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34F3NO4/c1-6-18-34(20-28(35)36-7-2)26-19-22(21-8-13-25(14-9-21)38-30(31,32)33)10-17-27(26)37-24-15-11-23(12-16-24)29(3,4)5/h8-17,19H,6-7,18,20H2,1-5H3
InChIKeyFULOSVGZRGEEKP-UHFFFAOYSA-N
MW529.60 g/mol
LogP8.12
Rot. Bonds10

About ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate

ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate (PubChem CID 58007837) has the molecular formula C30H34F3NO4 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
PubChem CID58007837
Molecular FormulaC30H34F3NO4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
SMILESCCCN(CC(=O)OCC)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H34F3NO4/c1-6-18-34(20-28(35)36-7-2)26-19-22(21-8-13-25(14-9-21)38-30(31,32)33)10-17-27(26)37-24-15-11-23(12-16-24)29(3,4)5/h8-17,19H,6-7,18,20H2,1-5H3
InChIKeyFULOSVGZRGEEKP-UHFFFAOYSA-N
XLogP8.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 58.12
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-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate (CID 58007837) is ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate is CCCN(CC(=O)OCC)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
The InChIKey is FULOSVGZRGEEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO4/c1-6-18-34(20-28(35)36-7-2)26-19-22(21-8-13-25(14-9-21)38-30(31,32)33)10-17-27(26)37-24-15-11-23(12-16-24)29(3,4)5/h8-17,19H,6-7,18,20H2,1-5H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?
ethyl 2-[2-(4-tert-butylphenoxy)-N-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate has a molecular weight of 529.60 g/mol, XLogP of 8.12, 10 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-propyl-5-[4-(trifluoromethoxy)phenyl]anilino]acetate is sourced from PubChem (CID 58007837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).