2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile

C25H28N2O2 — CID 58095935

IUPAC2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(C(C)(C)C)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C25H28N2O2/c1-16(2)10-23(28)20-12-18(21-9-7-6-8-17(21)15-26)11-19(13-20)22-14-24(29-27-22)25(3,4)5/h6-9,11-13,16,24H,10,14H2,1-5H3
InChIKeyOSVZVFDJSGCILV-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.99
Rot. Bonds5

About 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile

2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile (PubChem CID 58095935) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
PubChem CID58095935
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(C(C)(C)C)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C25H28N2O2/c1-16(2)10-23(28)20-12-18(21-9-7-6-8-17(21)15-26)11-19(13-20)22-14-24(29-27-22)25(3,4)5/h6-9,11-13,16,24H,10,14H2,1-5H3
InChIKeyOSVZVFDJSGCILV-UHFFFAOYSA-N
XLogP5.99
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile (CID 58095935) is 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile is CC(C)CC(=O)c1cc(C2=NOC(C(C)(C)C)C2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
The InChIKey is OSVZVFDJSGCILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16(2)10-23(28)20-12-18(21-9-7-6-8-17(21)15-26)11-19(13-20)22-14-24(29-27-22)25(3,4)5/h6-9,11-13,16,24H,10,14H2,1-5H3.
What are the key properties of 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile has a molecular weight of 388.51 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile is sourced from PubChem (CID 58095935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).