[(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

C21H16F3NO3 — CID 164674869

IUPAC[(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESO=C(CNC(=O)C(F)(F)F)OC/C=C/c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)20(27)25-15-19(26)28-14-4-7-17-9-12-18(13-10-17)11-8-16-5-2-1-3-6-16/h1-7,9-10,12-13H,14-15H2,(H,25,27)/b7-4+
InChIKeyBQFIYZOYQKQOBD-QPJJXVBHSA-N
MW387.36 g/mol
LogP3.32
Rot. Bonds5

About [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate

[(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 164674869) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name[(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID164674869
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name[(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESO=C(CNC(=O)C(F)(F)F)OC/C=C/c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)20(27)25-15-19(26)28-14-4-7-17-9-12-18(13-10-17)11-8-16-5-2-1-3-6-16/h1-7,9-10,12-13H,14-15H2,(H,25,27)/b7-4+
InChIKeyBQFIYZOYQKQOBD-QPJJXVBHSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 164674869) is [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is O=C(CNC(=O)C(F)(F)F)OC/C=C/c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is BQFIYZOYQKQOBD-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H16F3NO3/c22-21(23,24)20(27)25-15-19(26)28-14-4-7-17-9-12-18(13-10-17)11-8-16-5-2-1-3-6-16/h1-7,9-10,12-13H,14-15H2,(H,25,27)/b7-4+.
What are the key properties of [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate?
[(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 387.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-(2-phenylethynyl)phenyl]prop-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 164674869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).