2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate

C32H26F6N2O5 — CID 129318388

IUPAC2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OCCOCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H26F6N2O5/c33-31(34,35)21-7-5-9-23(19-21)39-27-13-3-1-11-25(27)29(41)44-17-15-43-16-18-45-30(42)26-12-2-4-14-28(26)40-24-10-6-8-22(20-24)32(36,37)38/h1-14,19-20,39-40H,15-18H2
InChIKeyKKGKTVVZWJTHAO-UHFFFAOYSA-N
MW632.56 g/mol
LogP8.24
Rot. Bonds12

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

2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 129318388) has the molecular formula C32H26F6N2O5 and a molecular weight of 632.56 g/mol. Its IUPAC name is 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID129318388
Molecular FormulaC32H26F6N2O5
Molecular Weight632.56 g/mol
Exact Mass632.17
IUPAC Name2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OCCOCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H26F6N2O5/c33-31(34,35)21-7-5-9-23(19-21)39-27-13-3-1-11-25(27)29(41)44-17-15-43-16-18-45-30(42)26-12-2-4-14-28(26)40-24-10-6-8-22(20-24)32(36,37)38/h1-14,19-20,39-40H,15-18H2
InChIKeyKKGKTVVZWJTHAO-UHFFFAOYSA-N
XLogP8.24
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 125292928
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
[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
2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 42642090
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
(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
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
[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-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 6601288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate (CID 129318388) is 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate is O=C(OCCOCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is KKGKTVVZWJTHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N2O5/c33-31(34,35)21-7-5-9-23(19-21)39-27-13-3-1-11-25(27)29(41)44-17-15-43-16-18-45-30(42)26-12-2-4-14-28(26)40-24-10-6-8-22(20-24)32(36,37)38/h1-14,19-20,39-40H,15-18H2.
What are the key properties of 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate?
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 632.56 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 129318388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).