ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile

C21H26N2O — CID 123829563

IUPACethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile
SMILESCC.CC.CC1(c2ccccc2)CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C17H14N2O.2C2H6/c1-17(15-5-3-2-4-6-15)11-16(19-20-17)14-9-7-13(12-18)8-10-14;2*1-2/h2-10H,11H2,1H3;2*1-2H3
InChIKeyMARUBQXCDKCZBZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.65
Rot. Bonds2

About ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile

ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile (PubChem CID 123829563) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile.

Molecular Properties

Compound Nameethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile
PubChem CID123829563
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Nameethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile
SMILESCC.CC.CC1(c2ccccc2)CC(c2ccc(C#N)cc2)=NO1
InChIInChI=1S/C17H14N2O.2C2H6/c1-17(15-5-3-2-4-6-15)11-16(19-20-17)14-9-7-13(12-18)8-10-14;2*1-2/h2-10H,11H2,1H3;2*1-2H3
InChIKeyMARUBQXCDKCZBZ-UHFFFAOYSA-N
XLogP5.65
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile?
The IUPAC name of ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile (CID 123829563) is ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile.
What is the SMILES notation for ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile?
The canonical SMILES for ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile is CC.CC.CC1(c2ccccc2)CC(c2ccc(C#N)cc2)=NO1.
What is the InChIKey of ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile?
The InChIKey is MARUBQXCDKCZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O.2C2H6/c1-17(15-5-3-2-4-6-15)11-16(19-20-17)14-9-7-13(12-18)8-10-14;2*1-2/h2-10H,11H2,1H3;2*1-2H3.
What are the key properties of ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile?
ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile has a molecular weight of 322.45 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile is sourced from PubChem (CID 123829563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).