(1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one

C17H16N2O — CID 122177405

IUPAC(1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one
SMILESCc1cccc(/C=C/C(=O)/C=C/c2cccc(C)n2)n1
InChIInChI=1S/C17H16N2O/c1-13-5-3-7-15(18-13)9-11-17(20)12-10-16-8-4-6-14(2)19-16/h3-12H,1-2H3/b11-9+,12-10+
InChIKeyZOLZZACSDRXGOJ-WGDLNXRISA-N
MW264.33 g/mol
LogP3.39
Rot. Bonds4

About (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one (PubChem CID 122177405) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one
PubChem CID122177405
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one
SMILESCc1cccc(/C=C/C(=O)/C=C/c2cccc(C)n2)n1
InChIInChI=1S/C17H16N2O/c1-13-5-3-7-15(18-13)9-11-17(20)12-10-16-8-4-6-14(2)19-16/h3-12H,1-2H3/b11-9+,12-10+
InChIKeyZOLZZACSDRXGOJ-WGDLNXRISA-N
XLogP3.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one (CID 122177405) is (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one is Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C)n2)n1.
What is the InChIKey of (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one?
The InChIKey is ZOLZZACSDRXGOJ-WGDLNXRISA-N. The full InChI is InChI=1S/C17H16N2O/c1-13-5-3-7-15(18-13)9-11-17(20)12-10-16-8-4-6-14(2)19-16/h3-12H,1-2H3/b11-9+,12-10+.
What are the key properties of (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one has a molecular weight of 264.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).