2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole

C22H27NO — CID 11404465

IUPAC2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole
SMILESCC(C)(C)C1C=C(CCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C22H27NO/c1-22(2,3)21-16-20(15-14-18-10-6-4-7-11-18)24-23(21)17-19-12-8-5-9-13-19/h4-13,16,21H,14-15,17H2,1-3H3
InChIKeyXDHJWZUFTHNJNY-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.37
Rot. Bonds5

About 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole

2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole (PubChem CID 11404465) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole.

Molecular Properties

Compound Name2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole
PubChem CID11404465
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole
SMILESCC(C)(C)C1C=C(CCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C22H27NO/c1-22(2,3)21-16-20(15-14-18-10-6-4-7-11-18)24-23(21)17-19-12-8-5-9-13-19/h4-13,16,21H,14-15,17H2,1-3H3
InChIKeyXDHJWZUFTHNJNY-UHFFFAOYSA-N
XLogP5.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Oxifentorex
CID 176171
(3S,4S)-2-ethyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 10903692
(3S)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 11413758
2-benzyl-5-phenyl-3-propan-2-yl-3H-1,2-oxazole
CID 11514657
N-[(1S)-1-phenylethyl]-N-[(1R)-1-phenylethyl]hydroxylamine
CID 14642527
(3S,4S)-3-phenyl-4-phenylselanyl-2-propan-2-yl-1,2-oxazolidine
CID 15758443
(3S,4S)-2-heptan-4-yl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 15758445
2,2-Dimethyl-3-(1-phenylethoxy)-4-phenyl-3-azapentane
CID 11403756
N-benzhydryl-N-tert-butylhydroxylamine
CID 14921781
N-tert-butyl-2,2-dimethyl-1-phenyl-N-(1-phenylethoxy)propan-1-amine
CID 90265282
3-(((2-Cyanopropan-2-yl)oxy)(cyclohexyl)amino)-2,2-dimethyl-3-phenylpropanenitrile
CID 132837275
N-benzyl-N-phenylmethoxypropan-2-amine
CID 134883639

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole?
The IUPAC name of 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole (CID 11404465) is 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole.
What is the SMILES notation for 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole?
The canonical SMILES for 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole is CC(C)(C)C1C=C(CCc2ccccc2)ON1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole?
The InChIKey is XDHJWZUFTHNJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-22(2,3)21-16-20(15-14-18-10-6-4-7-11-18)24-23(21)17-19-12-8-5-9-13-19/h4-13,16,21H,14-15,17H2,1-3H3.
What are the key properties of 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole?
2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole has a molecular weight of 321.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-tert-butyl-5-(2-phenylethyl)-3H-1,2-oxazole is sourced from PubChem (CID 11404465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).