[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H15F3O4 — CID 55537264

IUPAC[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C20H15F3O4/c21-20(22,23)16-3-1-2-13(10-16)4-7-19(25)27-12-17(24)14-5-6-18-15(11-14)8-9-26-18/h1-7,10-11H,8-9,12H2/b7-4+
InChIKeyHNBVCGLKMGLXFJ-QPJJXVBHSA-N
MW376.33 g/mol
LogP4.08
Rot. Bonds5

About [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 55537264) has the molecular formula C20H15F3O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID55537264
Molecular FormulaC20H15F3O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C20H15F3O4/c21-20(22,23)16-3-1-2-13(10-16)4-7-19(25)27-12-17(24)14-5-6-18-15(11-14)8-9-26-18/h1-7,10-11H,8-9,12H2/b7-4+
InChIKeyHNBVCGLKMGLXFJ-QPJJXVBHSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 35552782
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2367259
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4302289
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353022
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 55537264) is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is HNBVCGLKMGLXFJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H15F3O4/c21-20(22,23)16-3-1-2-13(10-16)4-7-19(25)27-12-17(24)14-5-6-18-15(11-14)8-9-26-18/h1-7,10-11H,8-9,12H2/b7-4+.
What are the key properties of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 376.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55537264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).