2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole

C16H11NO — CID 102421016

IUPAC2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole
SMILESCc1ccc(C#Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H11NO/c1-12-6-8-13(9-7-12)10-11-16-17-14-4-2-3-5-15(14)18-16/h2-9H,1H3
InChIKeyGPJNJEMCKMHIGC-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.54
Rot. Bonds

About 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole

2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole (PubChem CID 102421016) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole
PubChem CID102421016
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole
SMILESCc1ccc(C#Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H11NO/c1-12-6-8-13(9-7-12)10-11-16-17-14-4-2-3-5-15(14)18-16/h2-9H,1H3
InChIKeyGPJNJEMCKMHIGC-UHFFFAOYSA-N
XLogP3.54
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole (CID 102421016) is 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole is Cc1ccc(C#Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole?
The InChIKey is GPJNJEMCKMHIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c1-12-6-8-13(9-7-12)10-11-16-17-14-4-2-3-5-15(14)18-16/h2-9H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole?
2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole has a molecular weight of 233.27 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynyl]-1,3-benzoxazole is sourced from PubChem (CID 102421016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).