(E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one

C13H9FO2 — CID 90470108

IUPAC(E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)co1)c1ccccc1
InChIInChI=1S/C13H9FO2/c14-11-8-12(16-9-11)6-7-13(15)10-4-2-1-3-5-10/h1-9H/b7-6+
InChIKeyXPPXBRCUKHETCI-VOTSOKGWSA-N
MW216.21 g/mol
LogP3.31
Rot. Bonds3

About (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one

(E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one (PubChem CID 90470108) has the molecular formula C13H9FO2 and a molecular weight of 216.21 g/mol. Its IUPAC name is (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one
PubChem CID90470108
Molecular FormulaC13H9FO2
Molecular Weight216.21 g/mol
Exact Mass216.06
IUPAC Name(E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)co1)c1ccccc1
InChIInChI=1S/C13H9FO2/c14-11-8-12(16-9-11)6-7-13(15)10-4-2-1-3-5-10/h1-9H/b7-6+
InChIKeyXPPXBRCUKHETCI-VOTSOKGWSA-N
XLogP3.31
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 53.31
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)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one (CID 90470108) is (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1cc(F)co1)c1ccccc1.
What is the InChIKey of (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one?
The InChIKey is XPPXBRCUKHETCI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H9FO2/c14-11-8-12(16-9-11)6-7-13(15)10-4-2-1-3-5-10/h1-9H/b7-6+.
What are the key properties of (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one?
(E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one has a molecular weight of 216.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorofuran-2-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 90470108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).