methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate

C12H11F3N2O3 — CID 135510963

IUPACmethyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate
SMILESCOC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)=C(\C)O
InChIInChI=1S/C12H11F3N2O3/c1-7(18)10(11(19)20-2)17-16-9-5-3-4-8(6-9)12(13,14)15/h3-6,18H,1-2H3/b10-7-,17-16+
InChIKeySTPIHQJVRFURRJ-PDSVJCBASA-N
MW288.23 g/mol
LogP3.75
Rot. Bonds3

About methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate

methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate (PubChem CID 135510963) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate
PubChem CID135510963
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Namemethyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate
SMILESCOC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)=C(\C)O
InChIInChI=1S/C12H11F3N2O3/c1-7(18)10(11(19)20-2)17-16-9-5-3-4-8(6-9)12(13,14)15/h3-6,18H,1-2H3/b10-7-,17-16+
InChIKeySTPIHQJVRFURRJ-PDSVJCBASA-N
XLogP3.75
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.75
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 methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate (CID 135510963) is methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate is COC(=O)C(/N=N/c1cccc(C(F)(F)F)c1)=C(\C)O.
What is the InChIKey of methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
The InChIKey is STPIHQJVRFURRJ-PDSVJCBASA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-7(18)10(11(19)20-2)17-16-9-5-3-4-8(6-9)12(13,14)15/h3-6,18H,1-2H3/b10-7-,17-16+.
What are the key properties of methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate?
methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate has a molecular weight of 288.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]diazenyl]but-2-enoate is sourced from PubChem (CID 135510963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).