ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate

C12H12F3NO3 — CID 166208330

IUPACethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)4-3-6-16-7-5-9(8-10(16)17)12(13,14)15/h3-5,7-8H,2,6H2,1H3/b4-3+
InChIKeyFIZXCOZSHHGFHS-ONEGZZNKSA-N
MW275.23 g/mol
LogP1.99
Rot. Bonds4

About ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate

ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate (PubChem CID 166208330) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate
PubChem CID166208330
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)4-3-6-16-7-5-9(8-10(16)17)12(13,14)15/h3-5,7-8H,2,6H2,1H3/b4-3+
InChIKeyFIZXCOZSHHGFHS-ONEGZZNKSA-N
XLogP1.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate (CID 166208330) is ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate is CCOC(=O)/C=C/Cn1ccc(C(F)(F)F)cc1=O.
What is the InChIKey of ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
The InChIKey is FIZXCOZSHHGFHS-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-19-11(18)4-3-6-16-7-5-9(8-10(16)17)12(13,14)15/h3-5,7-8H,2,6H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate?
ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate has a molecular weight of 275.23 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]but-2-enoate is sourced from PubChem (CID 166208330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).