ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate

C17H12F3NO3 — CID 692848

IUPACethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H12F3NO3/c1-2-23-16(22)12(10-21)9-14-6-7-15(24-14)11-4-3-5-13(8-11)17(18,19)20/h3-9H,2H2,1H3/b12-9+
InChIKeyJXAGEERCTVZLGJ-FMIVXFBMSA-N
MW335.28 g/mol
LogP4.44
Rot. Bonds4

About ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (PubChem CID 692848) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
PubChem CID692848
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Nameethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C17H12F3NO3/c1-2-23-16(22)12(10-21)9-14-6-7-15(24-14)11-4-3-5-13(8-11)17(18,19)20/h3-9H,2H2,1H3/b12-9+
InChIKeyJXAGEERCTVZLGJ-FMIVXFBMSA-N
XLogP4.44
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (CID 692848) is ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The InChIKey is JXAGEERCTVZLGJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-2-23-16(22)12(10-21)9-14-6-7-15(24-14)11-4-3-5-13(8-11)17(18,19)20/h3-9H,2H2,1H3/b12-9+.
What are the key properties of ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate has a molecular weight of 335.28 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 692848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).