ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate

C21H20F3NO3 — CID 102331008

IUPACethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H20F3NO3/c1-2-28-20(27)15-25(14-16-9-5-3-6-10-16)18(13-19(26)21(22,23)24)17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3/b18-13+
InChIKeyKRACBDZPFYEUGT-QGOAFFKASA-N
MW391.39 g/mol
LogP4.22
Rot. Bonds8

About ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate

ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate (PubChem CID 102331008) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate
PubChem CID102331008
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Nameethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H20F3NO3/c1-2-28-20(27)15-25(14-16-9-5-3-6-10-16)18(13-19(26)21(22,23)24)17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3/b18-13+
InChIKeyKRACBDZPFYEUGT-QGOAFFKASA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate (CID 102331008) is ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)/C(=C/C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate?
The InChIKey is KRACBDZPFYEUGT-QGOAFFKASA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-2-28-20(27)15-25(14-16-9-5-3-6-10-16)18(13-19(26)21(22,23)24)17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3/b18-13+.
What are the key properties of ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate?
ethyl 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]amino]acetate has a molecular weight of 391.39 g/mol, XLogP of 4.22, 8 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-oxo-1-phenylbut-1-enyl]amino]acetate is sourced from PubChem (CID 102331008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).