ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate

C15H14F3NO4 — CID 162401407

IUPACethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate
SMILESCCOC(=O)/C(=N/C(=C\C(=O)OC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-3-23-14(21)13(15(16,17)18)19-11(9-12(20)22-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-,19-13-
InChIKeyXRRAZUINVXAGBM-NHJGUPFESA-N
MW329.27 g/mol
LogP2.77
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate

ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate (PubChem CID 162401407) has the molecular formula C15H14F3NO4 and a molecular weight of 329.27 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate
PubChem CID162401407
Molecular FormulaC15H14F3NO4
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Nameethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate
SMILESCCOC(=O)/C(=N/C(=C\C(=O)OC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H14F3NO4/c1-3-23-14(21)13(15(16,17)18)19-11(9-12(20)22-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-,19-13-
InChIKeyXRRAZUINVXAGBM-NHJGUPFESA-N
XLogP2.77
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate (CID 162401407) is ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate is CCOC(=O)/C(=N/C(=C\C(=O)OC)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate?
The InChIKey is XRRAZUINVXAGBM-NHJGUPFESA-N. The full InChI is InChI=1S/C15H14F3NO4/c1-3-23-14(21)13(15(16,17)18)19-11(9-12(20)22-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-,19-13-.
What are the key properties of ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate?
ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate has a molecular weight of 329.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(Z)-3-methoxy-3-oxo-1-phenylprop-1-enyl]iminopropanoate is sourced from PubChem (CID 162401407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).