ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate

C14H14F3NO3 — CID 135595036

IUPACethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc(C(F)(F)F)c1)=C(\C)O
InChIInChI=1S/C14H14F3NO3/c1-3-21-13(20)12(9(2)19)8-18-11-6-4-5-10(7-11)14(15,16)17/h4-8,19H,3H2,1-2H3/b12-9+,18-8+
InChIKeyRUYRJPCSWXXDHO-VYPTZEEMSA-N
MW301.26 g/mol
LogP3.80
Rot. Bonds4

About ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate

ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate (PubChem CID 135595036) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate
PubChem CID135595036
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1cccc(C(F)(F)F)c1)=C(\C)O
InChIInChI=1S/C14H14F3NO3/c1-3-21-13(20)12(9(2)19)8-18-11-6-4-5-10(7-11)14(15,16)17/h4-8,19H,3H2,1-2H3/b12-9+,18-8+
InChIKeyRUYRJPCSWXXDHO-VYPTZEEMSA-N
XLogP3.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate (CID 135595036) is ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate is CCOC(=O)C(/C=N/c1cccc(C(F)(F)F)c1)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate?
The InChIKey is RUYRJPCSWXXDHO-VYPTZEEMSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-21-13(20)12(9(2)19)8-18-11-6-4-5-10(7-11)14(15,16)17/h4-8,19H,3H2,1-2H3/b12-9+,18-8+.
What are the key properties of ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate has a molecular weight of 301.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]iminomethyl]but-2-enoate is sourced from PubChem (CID 135595036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).