ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate

C15H14F3NO4 — CID 135009765

IUPACethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(/C=C/C(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C15H14F3NO4/c1-2-23-14(22)13(21)19(9-8-12(20)15(16,17)18)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeyLIRSYPKCXVYPEE-CMDGGOBGSA-N
MW329.27 g/mol
LogP2.22
Rot. Bonds5

About ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate

ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate (PubChem CID 135009765) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate
PubChem CID135009765
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(/C=C/C(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C15H14F3NO4/c1-2-23-14(22)13(21)19(9-8-12(20)15(16,17)18)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
InChIKeyLIRSYPKCXVYPEE-CMDGGOBGSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate (CID 135009765) is ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(/C=C/C(=O)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate?
The InChIKey is LIRSYPKCXVYPEE-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H14F3NO4/c1-2-23-14(22)13(21)19(9-8-12(20)15(16,17)18)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+.
What are the key properties of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate?
ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate has a molecular weight of 329.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]-2-oxoacetate is sourced from PubChem (CID 135009765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).