(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one

C17H14N2O — CID 127039581

IUPAC(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
SMILESO=C(/C=C/C=C/c1ccccn1)/C=C/c1ccccn1
InChIInChI=1S/C17H14N2O/c20-17(12-11-16-9-4-6-14-19-16)10-2-1-7-15-8-3-5-13-18-15/h1-14H/b7-1+,10-2+,12-11+
InChIKeyOGVXZMLHWLBJEC-QJNPAEAJSA-N
MW262.31 g/mol
LogP3.33
Rot. Bonds5

About (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one (PubChem CID 127039581) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
PubChem CID127039581
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
SMILESO=C(/C=C/C=C/c1ccccn1)/C=C/c1ccccn1
InChIInChI=1S/C17H14N2O/c20-17(12-11-16-9-4-6-14-19-16)10-2-1-7-15-8-3-5-13-18-15/h1-14H/b7-1+,10-2+,12-11+
InChIKeyOGVXZMLHWLBJEC-QJNPAEAJSA-N
XLogP3.33
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 3292603
(Z)-1-(4-chlorophenyl)-3-pyridin-2-ylprop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one (CID 127039581) is (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one is O=C(/C=C/C=C/c1ccccn1)/C=C/c1ccccn1.
What is the InChIKey of (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one?
The InChIKey is OGVXZMLHWLBJEC-QJNPAEAJSA-N. The full InChI is InChI=1S/C17H14N2O/c20-17(12-11-16-9-4-6-14-19-16)10-2-1-7-15-8-3-5-13-18-15/h1-14H/b7-1+,10-2+,12-11+.
What are the key properties of (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one has a molecular weight of 262.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one is sourced from PubChem (CID 127039581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).