(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one

C16H13NO3 — CID 5336233

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13NO3/c18-14(3-1-12-5-7-17-8-6-12)13-2-4-15-16(11-13)20-10-9-19-15/h1-8,11H,9-10H2/b3-1+
InChIKeyBYGBMAUTPWSXFP-HNQUOIGGSA-N
MW267.28 g/mol
LogP2.75
Rot. Bonds3

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 5336233) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one
PubChem CID5336233
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13NO3/c18-14(3-1-12-5-7-17-8-6-12)13-2-4-15-16(11-13)20-10-9-19-15/h1-8,11H,9-10H2/b3-1+
InChIKeyBYGBMAUTPWSXFP-HNQUOIGGSA-N
XLogP2.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.75
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one (CID 5336233) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccncc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is BYGBMAUTPWSXFP-HNQUOIGGSA-N. The full InChI is InChI=1S/C16H13NO3/c18-14(3-1-12-5-7-17-8-6-12)13-2-4-15-16(11-13)20-10-9-19-15/h1-8,11H,9-10H2/b3-1+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 5336233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).