ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate

C14H13F3O3 — CID 159565178

IUPACethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
SMILESCCOC(=O)CC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3O3/c1-2-20-13(19)9-12(18)7-6-10-4-3-5-11(8-10)14(15,16)17/h3-8H,2,9H2,1H3
InChIKeyMHCMMLTZNYMQHK-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.24
Rot. Bonds5

About ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate

ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate (PubChem CID 159565178) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
PubChem CID159565178
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Nameethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
SMILESCCOC(=O)CC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3O3/c1-2-20-13(19)9-12(18)7-6-10-4-3-5-11(8-10)14(15,16)17/h3-8H,2,9H2,1H3
InChIKeyMHCMMLTZNYMQHK-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate?
The IUPAC name of ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate (CID 159565178) is ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate.
What is the SMILES notation for ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate?
The canonical SMILES for ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate is CCOC(=O)CC(=O)C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate?
The InChIKey is MHCMMLTZNYMQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-2-20-13(19)9-12(18)7-6-10-4-3-5-11(8-10)14(15,16)17/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate?
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate has a molecular weight of 286.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate is sourced from PubChem (CID 159565178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).