2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate

C36H52F3NO5 — CID 125292928

IUPAC2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H52F3NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34(41)44-27-25-43-26-28-45-35(42)32-22-17-18-23-33(32)40-31-21-19-20-30(29-31)36(37,38)39/h17-23,29,40H,2-16,24-28H2,1H3
InChIKeyBBIJEJHQSZSUJM-UHFFFAOYSA-N
MW635.81 g/mol
LogP10.43
Rot. Bonds25

About 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate

2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 125292928) has the molecular formula C36H52F3NO5 and a molecular weight of 635.81 g/mol. Its IUPAC name is 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID125292928
Molecular FormulaC36H52F3NO5
Molecular Weight635.81 g/mol
Exact Mass635.38
IUPAC Name2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H52F3NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34(41)44-27-25-43-26-28-45-35(42)32-22-17-18-23-33(32)40-31-21-19-20-30(29-31)36(37,38)39/h17-23,29,40H,2-16,24-28H2,1H3
InChIKeyBBIJEJHQSZSUJM-UHFFFAOYSA-N
XLogP10.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate;2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 174806025
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 42642090
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2382911
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
CID 108956085

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate (CID 125292928) is 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate is CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is BBIJEJHQSZSUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52F3NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34(41)44-27-25-43-26-28-45-35(42)32-22-17-18-23-33(32)40-31-21-19-20-30(29-31)36(37,38)39/h17-23,29,40H,2-16,24-28H2,1H3.
What are the key properties of 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 635.81 g/mol, XLogP of 10.43, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 125292928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).