[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

C21H13F6N3O3 — CID 2508704

IUPAC[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cnc2ccccc2n1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)12-7-13(21(25,26)27)9-15(8-12)30-18(31)11-33-19(32)6-5-14-10-28-16-3-1-2-4-17(16)29-14/h1-10H,11H2,(H,30,31)/b6-5+
InChIKeyVWFIMPMQEBKPRX-AATRIKPKSA-N
MW469.34 g/mol
LogP4.86
Rot. Bonds5

About [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate

[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (PubChem CID 2508704) has the molecular formula C21H13F6N3O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
PubChem CID2508704
Molecular FormulaC21H13F6N3O3
Molecular Weight469.34 g/mol
Exact Mass469.09
IUPAC Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cnc2ccccc2n1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)12-7-13(21(25,26)27)9-15(8-12)30-18(31)11-33-19(32)6-5-14-10-28-16-3-1-2-4-17(16)29-14/h1-10H,11H2,(H,30,31)/b6-5+
InChIKeyVWFIMPMQEBKPRX-AATRIKPKSA-N
XLogP4.86
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-pyridin-2-ylprop-2-enoate
CID 55739909
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] quinoxaline-2-carboxylate
CID 30030798
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 2552575
(E)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-quinoxalin-2-ylprop-2-enamide
CID 26177460
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29315574
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 6306555
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 40585025
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 18270385
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate (CID 2508704) is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cnc2ccccc2n1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
The InChIKey is VWFIMPMQEBKPRX-AATRIKPKSA-N. The full InChI is InChI=1S/C21H13F6N3O3/c22-20(23,24)12-7-13(21(25,26)27)9-15(8-12)30-18(31)11-33-19(32)6-5-14-10-28-16-3-1-2-4-17(16)29-14/h1-10H,11H2,(H,30,31)/b6-5+.
What are the key properties of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate?
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate has a molecular weight of 469.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate is sourced from PubChem (CID 2508704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).