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

C17H16N2O — CID 56955720

IUPAC(1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one
SMILESCc1cccnc1/C=C/C(=O)/C=C/c1ncccc1C
InChIInChI=1S/C17H16N2O/c1-13-5-3-11-18-16(13)9-7-15(20)8-10-17-14(2)6-4-12-19-17/h3-12H,1-2H3/b9-7+,10-8+
InChIKeyVIZJIKXUQPUSMY-FIFLTTCUSA-N
MW264.33 g/mol
LogP3.39
Rot. Bonds4

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

(1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one (PubChem CID 56955720) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one
PubChem CID56955720
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one
SMILESCc1cccnc1/C=C/C(=O)/C=C/c1ncccc1C
InChIInChI=1S/C17H16N2O/c1-13-5-3-11-18-16(13)9-7-15(20)8-10-17-14(2)6-4-12-19-17/h3-12H,1-2H3/b9-7+,10-8+
InChIKeyVIZJIKXUQPUSMY-FIFLTTCUSA-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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Related Compounds

5-Ethyl-2-methylpyridine
CID 7728
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
4,4'-Bipyridine
CID 11107
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
2,3'-Bipyridine
CID 11389
2,4'-Bipyridine
CID 68488
(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
(2E)-3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5720233
Anabasamine
CID 161313
2-Acetyl-4-methylpyridine
CID 564760
2,6-Bis(2-pyridyl)-4(1H)-pyridone
CID 619353
1-(2-Pyridyl)-2-(3-pyridyl)-ethylene
CID 5374801

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one (CID 56955720) is (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one is Cc1cccnc1/C=C/C(=O)/C=C/c1ncccc1C.
What is the InChIKey of (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one?
The InChIKey is VIZJIKXUQPUSMY-FIFLTTCUSA-N. The full InChI is InChI=1S/C17H16N2O/c1-13-5-3-11-18-16(13)9-7-15(20)8-10-17-14(2)6-4-12-19-17/h3-12H,1-2H3/b9-7+,10-8+.
What are the key properties of (1E,4E)-1,5-bis(3-methyl-2-pyridinyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(3-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(3-methyl-2-pyridinyl)penta-1,4-dien-3-one is sourced from PubChem (CID 56955720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).