(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one

C16H11ClFNO3 — CID 166232879

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccncc1F
InChIInChI=1S/C16H11ClFNO3/c17-12-7-10(8-15-16(12)22-6-5-21-15)1-2-14(20)11-3-4-19-9-13(11)18/h1-4,7-9H,5-6H2/b2-1+
InChIKeyQNCXQGSUKKJGBR-OWOJBTEDSA-N
MW319.72 g/mol
LogP3.54
Rot. Bonds3

About (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one (PubChem CID 166232879) has the molecular formula C16H11ClFNO3 and a molecular weight of 319.72 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one
PubChem CID166232879
Molecular FormulaC16H11ClFNO3
Molecular Weight319.72 g/mol
Exact Mass319.04
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccncc1F
InChIInChI=1S/C16H11ClFNO3/c17-12-7-10(8-15-16(12)22-6-5-21-15)1-2-14(20)11-3-4-19-9-13(11)18/h1-4,7-9H,5-6H2/b2-1+
InChIKeyQNCXQGSUKKJGBR-OWOJBTEDSA-N
XLogP3.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.54
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)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one (CID 166232879) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccncc1F.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one?
The InChIKey is QNCXQGSUKKJGBR-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H11ClFNO3/c17-12-7-10(8-15-16(12)22-6-5-21-15)1-2-14(20)11-3-4-19-9-13(11)18/h1-4,7-9H,5-6H2/b2-1+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one has a molecular weight of 319.72 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3-fluoro-4-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 166232879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).