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

C13H13F3N2O3 — CID 135796360

IUPACethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)=C(/C)O
InChIInChI=1S/C13H13F3N2O3/c1-3-21-12(20)11(8(2)19)18-17-10-6-4-5-9(7-10)13(14,15)16/h4-7,19H,3H2,1-2H3/b11-8+,18-17+
InChIKeyYAIIZSLENAGMAE-CILLELMGSA-N
MW302.25 g/mol
LogP4.14
Rot. Bonds4

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

ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate (PubChem CID 135796360) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate
PubChem CID135796360
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nameethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate
SMILESCCOC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)=C(/C)O
InChIInChI=1S/C13H13F3N2O3/c1-3-21-12(20)11(8(2)19)18-17-10-6-4-5-9(7-10)13(14,15)16/h4-7,19H,3H2,1-2H3/b11-8+,18-17+
InChIKeyYAIIZSLENAGMAE-CILLELMGSA-N
XLogP4.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate (CID 135796360) is ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)=C(/C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
The InChIKey is YAIIZSLENAGMAE-CILLELMGSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-3-21-12(20)11(8(2)19)18-17-10-6-4-5-9(7-10)13(14,15)16/h4-7,19H,3H2,1-2H3/b11-8+,18-17+.
What are the key properties of ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate has a molecular weight of 302.25 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate is sourced from PubChem (CID 135796360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).