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

C16H11ClN2O — CID 155510664

IUPAC6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESClc1ccc2nc(/C=C/C=C/c3ccncc3)oc2c1
InChIInChI=1S/C16H11ClN2O/c17-13-5-6-14-15(11-13)20-16(19-14)4-2-1-3-12-7-9-18-10-8-12/h1-11H/b3-1+,4-2+
InChIKeyLOOIMDDTQJHWSS-ZPUQHVIOSA-N
MW282.73 g/mol
LogP4.60
Rot. Bonds3

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

6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole (PubChem CID 155510664) 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-4-ylbuta-1,3-dienyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
PubChem CID155510664
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
SMILESClc1ccc2nc(/C=C/C=C/c3ccncc3)oc2c1
InChIInChI=1S/C16H11ClN2O/c17-13-5-6-14-15(11-13)20-16(19-14)4-2-1-3-12-7-9-18-10-8-12/h1-11H/b3-1+,4-2+
InChIKeyLOOIMDDTQJHWSS-ZPUQHVIOSA-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-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole (CID 155510664) is 6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole is Clc1ccc2nc(/C=C/C=C/c3ccncc3)oc2c1.
What is the InChIKey of 6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
The InChIKey is LOOIMDDTQJHWSS-ZPUQHVIOSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-13-5-6-14-15(11-13)20-16(19-14)4-2-1-3-12-7-9-18-10-8-12/h1-11H/b3-1+,4-2+.
What are the key properties of 6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole?
6-chloro-2-[(1E,3E)-4-pyridin-4-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-4-ylbuta-1,3-dienyl]-1,3-benzoxazole is sourced from PubChem (CID 155510664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).