ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate

C14H13F3O2 — CID 10901662

IUPACethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-2-19-13(18)10-12(14(15,16)17)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10+
InChIKeyLVBGIQNHAYFFHG-CDKJVOIVSA-N
MW270.25 g/mol
LogP3.75
Rot. Bonds4

About ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate

ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 10901662) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
PubChem CID10901662
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Nameethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-2-19-13(18)10-12(14(15,16)17)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10+
InChIKeyLVBGIQNHAYFFHG-CDKJVOIVSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.75
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

(+)-Kavain
CID 5281565
Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Cinnamyl isobutyrate
CID 5355851
Desmethoxyyangonin
CID 5273621
Linalyl cinnamate
CID 5355858
Isoamyl Cinnamate
CID 5273467
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574
Cinnamyl cinnamate
CID 1550890
Goniothalamin
CID 6440856

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate (CID 10901662) is ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is LVBGIQNHAYFFHG-CDKJVOIVSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-2-19-13(18)10-12(14(15,16)17)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10+.
What are the key properties of ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate?
ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 270.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-phenyl-3-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 10901662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).