6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline

C19H16N2 — CID 146180347

IUPAC6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline
SMILESC=C/C(C)=C/c1ccc2nccc(-c3ccncc3)c2c1
InChIInChI=1S/C19H16N2/c1-3-14(2)12-15-4-5-19-18(13-15)17(8-11-21-19)16-6-9-20-10-7-16/h3-13H,1H2,2H3/b14-12+
InChIKeyBQJWRIVNXUXSEZ-WYMLVPIESA-N
MW272.35 g/mol
LogP4.89
Rot. Bonds3

About 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline

6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline (PubChem CID 146180347) has the molecular formula C19H16N2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline.

Molecular Properties

Compound Name6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline
PubChem CID146180347
Molecular FormulaC19H16N2
Molecular Weight272.35 g/mol
Exact Mass272.13
IUPAC Name6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline
SMILESC=C/C(C)=C/c1ccc2nccc(-c3ccncc3)c2c1
InChIInChI=1S/C19H16N2/c1-3-14(2)12-15-4-5-19-18(13-15)17(8-11-21-19)16-6-9-20-10-7-16/h3-13H,1H2,2H3/b14-12+
InChIKeyBQJWRIVNXUXSEZ-WYMLVPIESA-N
XLogP4.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline?
The IUPAC name of 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline (CID 146180347) is 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline.
What is the SMILES notation for 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline?
The canonical SMILES for 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline is C=C/C(C)=C/c1ccc2nccc(-c3ccncc3)c2c1.
What is the InChIKey of 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline?
The InChIKey is BQJWRIVNXUXSEZ-WYMLVPIESA-N. The full InChI is InChI=1S/C19H16N2/c1-3-14(2)12-15-4-5-19-18(13-15)17(8-11-21-19)16-6-9-20-10-7-16/h3-13H,1H2,2H3/b14-12+.
What are the key properties of 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline?
6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline has a molecular weight of 272.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-2-methylbuta-1,3-dienyl]-4-pyridin-4-ylquinoline is sourced from PubChem (CID 146180347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).