(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one

C17H14N2O2 — CID 11550865

IUPAC(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one
SMILESO=C1/C(=C/c2cccnc2)COC/C1=C\c1cccnc1
InChIInChI=1S/C17H14N2O2/c20-17-15(7-13-3-1-5-18-9-13)11-21-12-16(17)8-14-4-2-6-19-10-14/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyCCSROPREUQUEHY-BGPOSVGRSA-N
MW278.31 g/mol
LogP2.54
Rot. Bonds2

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

(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one (PubChem CID 11550865) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one
PubChem CID11550865
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one
SMILESO=C1/C(=C/c2cccnc2)COC/C1=C\c1cccnc1
InChIInChI=1S/C17H14N2O2/c20-17-15(7-13-3-1-5-18-9-13)11-21-12-16(17)8-14-4-2-6-19-10-14/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyCCSROPREUQUEHY-BGPOSVGRSA-N
XLogP2.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one?
The IUPAC name of (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one (CID 11550865) is (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one?
The canonical SMILES for (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one is O=C1/C(=C/c2cccnc2)COC/C1=C\c1cccnc1.
What is the InChIKey of (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one?
The InChIKey is CCSROPREUQUEHY-BGPOSVGRSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17-15(7-13-3-1-5-18-9-13)11-21-12-16(17)8-14-4-2-6-19-10-14/h1-10H,11-12H2/b15-7+,16-8+.
What are the key properties of (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one?
(3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one has a molecular weight of 278.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis(pyridin-3-ylmethylidene)oxan-4-one is sourced from PubChem (CID 11550865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).