(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one

C16H11FO3 — CID 5346032

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H11FO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2/b7-1+
InChIKeyHDSDUHZGXYSYKW-LREOWRDNSA-N
MW270.26 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 5346032) has the molecular formula C16H11FO3 and a molecular weight of 270.26 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID5346032
Molecular FormulaC16H11FO3
Molecular Weight270.26 g/mol
Exact Mass270.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C16H11FO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2/b7-1+
InChIKeyHDSDUHZGXYSYKW-LREOWRDNSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 5346032) is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is HDSDUHZGXYSYKW-LREOWRDNSA-N. The full InChI is InChI=1S/C16H11FO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2/b7-1+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 270.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5346032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).