2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile

C22H16N2O — CID 12523560

IUPAC2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16N2O/c23-16-20-21(17-10-4-1-5-11-17)25-22(18-12-6-2-7-13-18)24(20)19-14-8-3-9-15-19/h1-15,22H
InChIKeyMBXJXKMIEAXENN-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.11
Rot. Bonds3

About 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile

2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile (PubChem CID 12523560) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile
PubChem CID12523560
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16N2O/c23-16-20-21(17-10-4-1-5-11-17)25-22(18-12-6-2-7-13-18)24(20)19-14-8-3-9-15-19/h1-15,22H
InChIKeyMBXJXKMIEAXENN-UHFFFAOYSA-N
XLogP5.11
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile (CID 12523560) is 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile is N#CC1=C(c2ccccc2)OC(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile?
The InChIKey is MBXJXKMIEAXENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c23-16-20-21(17-10-4-1-5-11-17)25-22(18-12-6-2-7-13-18)24(20)19-14-8-3-9-15-19/h1-15,22H.
What are the key properties of 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile?
2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triphenyl-2H-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 12523560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).