(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one

C17H16N2O2 — CID 156676240

IUPAC(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one
SMILESO=C1/C(=C/c2ccncc2)COCC1Cc1ccncc1
InChIInChI=1S/C17H16N2O2/c20-17-15(9-13-1-5-18-6-2-13)11-21-12-16(17)10-14-3-7-19-8-4-14/h1-9,16H,10-12H2/b15-9+
InChIKeyRLGQZZDKJCCSIU-OQLLNIDSSA-N
MW280.33 g/mol
LogP2.32
Rot. Bonds3

About (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one

(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one (PubChem CID 156676240) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one.

Molecular Properties

Compound Name(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one
PubChem CID156676240
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one
SMILESO=C1/C(=C/c2ccncc2)COCC1Cc1ccncc1
InChIInChI=1S/C17H16N2O2/c20-17-15(9-13-1-5-18-6-2-13)11-21-12-16(17)10-14-3-7-19-8-4-14/h1-9,16H,10-12H2/b15-9+
InChIKeyRLGQZZDKJCCSIU-OQLLNIDSSA-N
XLogP2.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.32
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 (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one?
The IUPAC name of (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one (CID 156676240) is (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one.
What is the SMILES notation for (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one?
The canonical SMILES for (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one is O=C1/C(=C/c2ccncc2)COCC1Cc1ccncc1.
What is the InChIKey of (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one?
The InChIKey is RLGQZZDKJCCSIU-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-17-15(9-13-1-5-18-6-2-13)11-21-12-16(17)10-14-3-7-19-8-4-14/h1-9,16H,10-12H2/b15-9+.
What are the key properties of (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one?
(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one has a molecular weight of 280.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylidene)oxan-4-one is sourced from PubChem (CID 156676240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).