(E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

C19H13F3O3S — CID 19544671

IUPAC(E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1cccs1
InChIInChI=1S/C19H13F3O3S/c20-19(21,22)13-3-1-4-15(11-13)24-12-16-7-6-14(25-16)8-9-17(23)18-5-2-10-26-18/h1-11H,12H2/b9-8+
InChIKeyIWVPIMOVEMRIQA-CMDGGOBGSA-N
MW378.37 g/mol
LogP5.84
Rot. Bonds6

About (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

(E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19544671) has the molecular formula C19H13F3O3S and a molecular weight of 378.37 g/mol. Its IUPAC name is (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19544671
Molecular FormulaC19H13F3O3S
Molecular Weight378.37 g/mol
Exact Mass378.05
IUPAC Name(E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1cccs1
InChIInChI=1S/C19H13F3O3S/c20-19(21,22)13-3-1-4-15(11-13)24-12-16-7-6-14(25-16)8-9-17(23)18-5-2-10-26-18/h1-11H,12H2/b9-8+
InChIKeyIWVPIMOVEMRIQA-CMDGGOBGSA-N
XLogP5.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (CID 19544671) is (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1cccs1.
What is the InChIKey of (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is IWVPIMOVEMRIQA-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H13F3O3S/c20-19(21,22)13-3-1-4-15(11-13)24-12-16-7-6-14(25-16)8-9-17(23)18-5-2-10-26-18/h1-11H,12H2/b9-8+.
What are the key properties of (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 378.37 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-thiophen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19544671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).