methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate

C13H11F3O2 — CID 115047717

IUPACmethyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCOC(=O)/C=C\C=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O2/c1-18-12(17)8-3-2-5-10-6-4-7-11(9-10)13(14,15)16/h2-9H,1H3/b5-2+,8-3-
InChIKeyMAYPMJNBXVVDKW-GUYPDVCDSA-N
MW256.22 g/mol
LogP3.45
Rot. Bonds3

About methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate

methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate (PubChem CID 115047717) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
PubChem CID115047717
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Namemethyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
SMILESCOC(=O)/C=C\C=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O2/c1-18-12(17)8-3-2-5-10-6-4-7-11(9-10)13(14,15)16/h2-9H,1H3/b5-2+,8-3-
InChIKeyMAYPMJNBXVVDKW-GUYPDVCDSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl (2Z,4E)-5-(3-hydroxyphenyl)penta-2,4-dienoate
CID 115023302
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
methyl (2Z,4E)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 115024471
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate (CID 115047717) is methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate is COC(=O)/C=C\C=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
The InChIKey is MAYPMJNBXVVDKW-GUYPDVCDSA-N. The full InChI is InChI=1S/C13H11F3O2/c1-18-12(17)8-3-2-5-10-6-4-7-11(9-10)13(14,15)16/h2-9H,1H3/b5-2+,8-3-.
What are the key properties of methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate?
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate has a molecular weight of 256.22 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate is sourced from PubChem (CID 115047717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).