(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C18H11F3O2 — CID 6040937

IUPAC(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)c1cc2ccccc2o1
InChIInChI=1S/C18H11F3O2/c19-18(20,21)14-6-3-4-12(10-14)8-9-15(22)17-11-13-5-1-2-7-16(13)23-17/h1-11H/b9-8+
InChIKeyQBYUZARAUDAKIZ-CMDGGOBGSA-N
MW316.28 g/mol
LogP5.35
Rot. Bonds3

About (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6040937) has the molecular formula C18H11F3O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6040937
Molecular FormulaC18H11F3O2
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Name(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)c1cc2ccccc2o1
InChIInChI=1S/C18H11F3O2/c19-18(20,21)14-6-3-4-12(10-14)8-9-15(22)17-11-13-5-1-2-7-16(13)23-17/h1-11H/b9-8+
InChIKeyQBYUZARAUDAKIZ-CMDGGOBGSA-N
XLogP5.35
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6040937) is (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)c1cc2ccccc2o1.
What is the InChIKey of (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is QBYUZARAUDAKIZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H11F3O2/c19-18(20,21)14-6-3-4-12(10-14)8-9-15(22)17-11-13-5-1-2-7-16(13)23-17/h1-11H/b9-8+.
What are the key properties of (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 316.28 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzofuran-2-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6040937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).