(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid

C20H15F3N2O6 — CID 19059755

IUPAC(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H15F3N2O6/c21-20(22,23)13-2-1-3-15(10-13)25-17(27)11-31-19(30)12-4-6-14(7-5-12)24-16(26)8-9-18(28)29/h1-10H,11H2,(H,24,26)(H,25,27)(H,28,29)/b9-8+
InChIKeyAXPZCTNFNBRVHJ-CMDGGOBGSA-N
MW436.34 g/mol
LogP3.08
Rot. Bonds7

About (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid

(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid (PubChem CID 19059755) has the molecular formula C20H15F3N2O6 and a molecular weight of 436.34 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
PubChem CID19059755
Molecular FormulaC20H15F3N2O6
Molecular Weight436.34 g/mol
Exact Mass436.09
IUPAC Name(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H15F3N2O6/c21-20(22,23)13-2-1-3-15(10-13)25-17(27)11-31-19(30)12-4-6-14(7-5-12)24-16(26)8-9-18(28)29/h1-10H,11H2,(H,24,26)(H,25,27)(H,28,29)/b9-8+
InChIKeyAXPZCTNFNBRVHJ-CMDGGOBGSA-N
XLogP3.08
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19059181
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
CID 2427103
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 19059172
butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate
CID 17260342
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2407813
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889737
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid (CID 19059755) is (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid?
The InChIKey is AXPZCTNFNBRVHJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15F3N2O6/c21-20(22,23)13-2-1-3-15(10-13)25-17(27)11-31-19(30)12-4-6-14(7-5-12)24-16(26)8-9-18(28)29/h1-10H,11H2,(H,24,26)(H,25,27)(H,28,29)/b9-8+.
What are the key properties of (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid?
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid has a molecular weight of 436.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid is sourced from PubChem (CID 19059755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).