2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole

C18H13NO — CID 10199073

IUPAC2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole
SMILESCc1ncc(-c2ccc(C#Cc3ccccc3)cc2)o1
InChIInChI=1S/C18H13NO/c1-14-19-13-18(20-14)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-13H,1H3
InChIKeyGHIGLFYNBYGNNM-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.05
Rot. Bonds1

About 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole

2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole (PubChem CID 10199073) has the molecular formula C18H13NO and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole
PubChem CID10199073
Molecular FormulaC18H13NO
Molecular Weight259.31 g/mol
Exact Mass259.10
IUPAC Name2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole
SMILESCc1ncc(-c2ccc(C#Cc3ccccc3)cc2)o1
InChIInChI=1S/C18H13NO/c1-14-19-13-18(20-14)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-13H,1H3
InChIKeyGHIGLFYNBYGNNM-UHFFFAOYSA-N
XLogP4.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.05
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-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole (CID 10199073) is 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole is Cc1ncc(-c2ccc(C#Cc3ccccc3)cc2)o1.
What is the InChIKey of 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole?
The InChIKey is GHIGLFYNBYGNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO/c1-14-19-13-18(20-14)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-13H,1H3.
What are the key properties of 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole?
2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole has a molecular weight of 259.31 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(2-phenylethynyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 10199073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).