6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole

C16H11ClN2O — CID 155540657

IUPAC6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESClc1ccc2nc(/C=C/C=C/c3ccccn3)oc2c1
InChIInChI=1S/C16H11ClN2O/c17-12-8-9-14-15(11-12)20-16(19-14)7-2-1-5-13-6-3-4-10-18-13/h1-11H/b5-1+,7-2+
InChIKeyXEWAFKWJSKOHGO-OXAVVNGUSA-N
MW282.73 g/mol
LogP4.60
Rot. Bonds3

About 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole

6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole (PubChem CID 155540657) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole
PubChem CID155540657
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESClc1ccc2nc(/C=C/C=C/c3ccccn3)oc2c1
InChIInChI=1S/C16H11ClN2O/c17-12-8-9-14-15(11-12)20-16(19-14)7-2-1-5-13-6-3-4-10-18-13/h1-11H/b5-1+,7-2+
InChIKeyXEWAFKWJSKOHGO-OXAVVNGUSA-N
XLogP4.60
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole (CID 155540657) is 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole is Clc1ccc2nc(/C=C/C=C/c3ccccn3)oc2c1.
What is the InChIKey of 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The InChIKey is XEWAFKWJSKOHGO-OXAVVNGUSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-12-8-9-14-15(11-12)20-16(19-14)7-2-1-5-13-6-3-4-10-18-13/h1-11H/b5-1+,7-2+.
What are the key properties of 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole?
6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole has a molecular weight of 282.73 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole is sourced from PubChem (CID 155540657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).