[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C17H14F3NO4 — CID 7690201

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCc1ccco1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)13-6-3-12(4-7-13)5-8-16(23)25-11-15(22)21-10-14-2-1-9-24-14/h1-9H,10-11H2,(H,21,22)/b8-5+
InChIKeyVEBPYCVMWQBDIO-VMPITWQZSA-N
MW353.30 g/mol
LogP3.17
Rot. Bonds6

About [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7690201) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7690201
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCc1ccco1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)13-6-3-12(4-7-13)5-8-16(23)25-11-15(22)21-10-14-2-1-9-24-14/h1-9H,10-11H2,(H,21,22)/b8-5+
InChIKeyVEBPYCVMWQBDIO-VMPITWQZSA-N
XLogP3.17
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-N-(2-furylmethyl)benzamide
CID 674888
N-(2-Furylmethyl)benzamide
CID 236716
n-(2-Furylmethyl)-2-phenoxyacetamide
CID 240163
N-(2-Furylmethyl)-3-phenylacrylamide
CID 732131
N-(2-Furanylmethyl)-4-methylbenzamide
CID 674887
2-fluoro-N-(2-furylmethyl)benzamide
CID 784948
2-(Furan-2-carboxamido)-3-(4-hydroxyphenyl)propanoic acid
CID 565567
Benzyl(furan-2-ylmethyl)amine
CID 39338
N-Furfuryl-1-cyclohexanecarboxamide
CID 240161
N-benzylfuran-2-carboxamide
CID 347531
2-cyclohexyl-N-(furan-2-ylmethyl)acetamide
CID 806872
N-(4-ethoxybenzyl)furan-2-carboxamide
CID 861821

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7690201) is [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is VEBPYCVMWQBDIO-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-17(19,20)13-6-3-12(4-7-13)5-8-16(23)25-11-15(22)21-10-14-2-1-9-24-14/h1-9H,10-11H2,(H,21,22)/b8-5+.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 353.30 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7690201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).