ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate

C11H14F3NO4 — CID 71501565

IUPACethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate
SMILESCCOC(=O)/C(NC=O)=C(\C=C(/C)OC)C(F)(F)F
InChIInChI=1S/C11H14F3NO4/c1-4-19-10(17)9(15-6-16)8(11(12,13)14)5-7(2)18-3/h5-6H,4H2,1-3H3,(H,15,16)/b7-5+,9-8-
InChIKeyLMWFEFMTOJVNDX-WGKMIZOUSA-N
MW281.23 g/mol
LogP1.66
Rot. Bonds6

About ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate

ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate (PubChem CID 71501565) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate
PubChem CID71501565
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Nameethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate
SMILESCCOC(=O)/C(NC=O)=C(\C=C(/C)OC)C(F)(F)F
InChIInChI=1S/C11H14F3NO4/c1-4-19-10(17)9(15-6-16)8(11(12,13)14)5-7(2)18-3/h5-6H,4H2,1-3H3,(H,15,16)/b7-5+,9-8-
InChIKeyLMWFEFMTOJVNDX-WGKMIZOUSA-N
XLogP1.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate (CID 71501565) is ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate is CCOC(=O)/C(NC=O)=C(\C=C(/C)OC)C(F)(F)F.
What is the InChIKey of ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate?
The InChIKey is LMWFEFMTOJVNDX-WGKMIZOUSA-N. The full InChI is InChI=1S/C11H14F3NO4/c1-4-19-10(17)9(15-6-16)8(11(12,13)14)5-7(2)18-3/h5-6H,4H2,1-3H3,(H,15,16)/b7-5+,9-8-.
What are the key properties of ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate?
ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate has a molecular weight of 281.23 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate is sourced from PubChem (CID 71501565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).