(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate

C19H15F3N2O4 — CID 7953850

IUPAC(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
SMILESO=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)16(25)10-11-23-15-9-5-4-8-14(15)18(27)28-12-17(26)24-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,24,26)/b11-10+
InChIKeyDHTXMYAUTKEKMB-ZHACJKMWSA-N
MW392.33 g/mol
LogP3.54
Rot. Bonds7

About (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate

(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate (PubChem CID 7953850) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
PubChem CID7953850
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
SMILESO=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)16(25)10-11-23-15-9-5-4-8-14(15)18(27)28-12-17(26)24-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,24,26)/b11-10+
InChIKeyDHTXMYAUTKEKMB-ZHACJKMWSA-N
XLogP3.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
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-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate
CID 3907000
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953752
(2-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 4791061
(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 17423024
[2-oxo-2-(4-phenylanilino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602381
(2-anilino-2-oxoethyl) 2-amino-3-chlorobenzoate
CID 17414413
[2-(2-fluoroanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 4576263

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate (CID 7953850) is (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate is O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
The InChIKey is DHTXMYAUTKEKMB-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c20-19(21,22)16(25)10-11-23-15-9-5-4-8-14(15)18(27)28-12-17(26)24-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,24,26)/b11-10+.
What are the key properties of (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate?
(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate has a molecular weight of 392.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate is sourced from PubChem (CID 7953850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).