4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole

C22H16N2O — CID 66598166

IUPAC4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESC(#Cc1ccccn1)CCc1nc2c(-c3ccccc3)cccc2o1
InChIInChI=1S/C22H16N2O/c1-2-9-17(10-3-1)19-13-8-14-20-22(19)24-21(25-20)15-5-4-11-18-12-6-7-16-23-18/h1-3,6-10,12-14,16H,5,15H2
InChIKeyKZUIGXPNOGWYEI-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.87
Rot. Bonds3

About 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole

4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (PubChem CID 66598166) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
PubChem CID66598166
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESC(#Cc1ccccn1)CCc1nc2c(-c3ccccc3)cccc2o1
InChIInChI=1S/C22H16N2O/c1-2-9-17(10-3-1)19-13-8-14-20-22(19)24-21(25-20)15-5-4-11-18-12-6-7-16-23-18/h1-3,6-10,12-14,16H,5,15H2
InChIKeyKZUIGXPNOGWYEI-UHFFFAOYSA-N
XLogP4.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11695551
5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11588178
4-phenyl-1,3-benzoxazol-2-amine
CID 70467238
3-(2,3-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole;3-(2,6-dichlorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
CID 158627671
2-[4-(5-fluoro-2-pyridinyl)but-3-ynyl]-1,3-benzoxazole
CID 11687602
2-tert-butyl-4-phenyl-1,3-benzoxazole
CID 177085826
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
3-[(3-butylphenyl)methyl]-5-(4-pyridin-2-ylbut-3-ynyl)-1,2,4-oxadiazole
CID 11638775
4-[4-[2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]phenyl]benzonitrile
CID 175190264
2-(3-fluoroprop-1-ynyl)pyridine
CID 123437689
2-but-3-ynyl-4-fluoro-1,3-benzoxazole
CID 86086786
4-phenyl-2-[2-[(E)-2-phenylethenyl]phenyl]-1,3-benzoxazole
CID 22377866

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The IUPAC name of 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (CID 66598166) is 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.
What is the SMILES notation for 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The canonical SMILES for 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is C(#Cc1ccccn1)CCc1nc2c(-c3ccccc3)cccc2o1.
What is the InChIKey of 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The InChIKey is KZUIGXPNOGWYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c1-2-9-17(10-3-1)19-13-8-14-20-22(19)24-21(25-20)15-5-4-11-18-12-6-7-16-23-18/h1-3,6-10,12-14,16H,5,15H2.
What are the key properties of 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole has a molecular weight of 324.38 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is sourced from PubChem (CID 66598166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).