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

C28H26N2O2 — CID 58096209

IUPAC2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(Cc3ccccc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C28H26N2O2/c1-19(2)12-28(31)24-15-22(26-11-7-6-10-21(26)18-29)14-23(16-24)27-17-25(32-30-27)13-20-8-4-3-5-9-20/h3-11,14-16,19,25H,12-13,17H2,1-2H3
InChIKeyITKWPSSWPBEOAR-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.19
Rot. Bonds7

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

2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile (PubChem CID 58096209) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
PubChem CID58096209
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(Cc3ccccc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C28H26N2O2/c1-19(2)12-28(31)24-15-22(26-11-7-6-10-21(26)18-29)14-23(16-24)27-17-25(32-30-27)13-20-8-4-3-5-9-20/h3-11,14-16,19,25H,12-13,17H2,1-2H3
InChIKeyITKWPSSWPBEOAR-UHFFFAOYSA-N
XLogP6.19
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(Z)-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
CID 5713518
2-[3-[5-(3-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095959
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58095976
2-[3-[5-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095996
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
2-[3-[5-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58096171
(1Z)-2-methyl-5-oxo-5-phenyl-N-phenylmethoxypentanimidoyl cyanide
CID 134997849
Methanone, (4,5-dihydro-3,5-diphenyl-4-isoxazolyl)phenyl-
CID 570132
Methanone, (4,5-dihydro-3,4-diphenyl-5-isoxazolyl)phenyl-
CID 571158
[3-(4-Tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone
CID 45123126
2-[3-(5-Tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095935
2-[3-(3-Methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58095948

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile (CID 58096209) is 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile is CC(C)CC(=O)c1cc(C2=NOC(Cc3ccccc3)C2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
The InChIKey is ITKWPSSWPBEOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-19(2)12-28(31)24-15-22(26-11-7-6-10-21(26)18-29)14-23(16-24)27-17-25(32-30-27)13-20-8-4-3-5-9-20/h3-11,14-16,19,25H,12-13,17H2,1-2H3.
What are the key properties of 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile?
2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile has a molecular weight of 422.53 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile is sourced from PubChem (CID 58096209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).