ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate

C14H13F3O3 — CID 173250806

IUPACethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)c1cc(F)c(F)c(F)c1C
InChIInChI=1S/C14H13F3O3/c1-4-20-12(19)6-10(8(3)18)9-5-11(15)14(17)13(16)7(9)2/h5-6H,4H2,1-3H3
InChIKeyPYEPFGGVNVRBAU-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate

ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate (PubChem CID 173250806) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate
PubChem CID173250806
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Nameethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)c1cc(F)c(F)c(F)c1C
InChIInChI=1S/C14H13F3O3/c1-4-20-12(19)6-10(8(3)18)9-5-11(15)14(17)13(16)7(9)2/h5-6H,4H2,1-3H3
InChIKeyPYEPFGGVNVRBAU-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 20552321
3,4,5-trifluoro-2-methylbenzamide
CID 87559978
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CID 118515372
4-ethoxycarbonyl-2,5-difluorobenzoic acid
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ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
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CID 66894663
(Z)-3-ethoxy-1-(2-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 164845141
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate?
The IUPAC name of ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate (CID 173250806) is ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate.
What is the SMILES notation for ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate?
The canonical SMILES for ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate is CCOC(=O)C=C(C(C)=O)c1cc(F)c(F)c(F)c1C.
What is the InChIKey of ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate?
The InChIKey is PYEPFGGVNVRBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-4-20-12(19)6-10(8(3)18)9-5-11(15)14(17)13(16)7(9)2/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate?
ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate has a molecular weight of 286.25 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate is sourced from PubChem (CID 173250806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).