[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C22H18F3N3O5 — CID 98408633

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N3O5/c1-13(27)18(10-26)19(29)11-33-21(31)14-5-7-17(8-6-14)32-12-20(30)28-16-4-2-3-15(9-16)22(23,24)25/h2-9H,11-12,27H2,1H3,(H,28,30)/b18-13-
InChIKeyAKJXKLYTKRYRBV-AQTBWJFISA-N
MW461.40 g/mol
LogP3.21
Rot. Bonds8

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 98408633) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID98408633
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N3O5/c1-13(27)18(10-26)19(29)11-33-21(31)14-5-7-17(8-6-14)32-12-20(30)28-16-4-2-3-15(9-16)22(23,24)25/h2-9H,11-12,27H2,1H3,(H,28,30)/b18-13-
InChIKeyAKJXKLYTKRYRBV-AQTBWJFISA-N
XLogP3.21
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyanomethoxy)phenyl]-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 55800391
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2407813
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4568779
3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 18084407
N-(3-acetamido-4-fluorophenyl)-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 55532368
4-[[2-(4-bromophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639192
2-[4-(2-methoxyethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2126324
N-[4-(dimethylamino)butan-2-yl]-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 86945816
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 98408633) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is AKJXKLYTKRYRBV-AQTBWJFISA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-13(27)18(10-26)19(29)11-33-21(31)14-5-7-17(8-6-14)32-12-20(30)28-16-4-2-3-15(9-16)22(23,24)25/h2-9H,11-12,27H2,1H3,(H,28,30)/b18-13-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 461.40 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 98408633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).