2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole

C22H27NO — CID 132517316

IUPAC2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole
SMILESCCCCCCC1=CC(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C22H27NO/c1-2-3-4-11-16-21-17-22(20-14-9-6-10-15-20)23(24-21)18-19-12-7-5-8-13-19/h5-10,12-15,17,22H,2-4,11,16,18H2,1H3
InChIKeyHXQTUAMPHSUPRE-UHFFFAOYSA-N
MW321.46 g/mol
LogP6.03
Rot. Bonds8

About 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole

2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole (PubChem CID 132517316) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole.

Molecular Properties

Compound Name2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole
PubChem CID132517316
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole
SMILESCCCCCCC1=CC(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C22H27NO/c1-2-3-4-11-16-21-17-22(20-14-9-6-10-15-20)23(24-21)18-19-12-7-5-8-13-19/h5-10,12-15,17,22H,2-4,11,16,18H2,1H3
InChIKeyHXQTUAMPHSUPRE-UHFFFAOYSA-N
XLogP6.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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(3R,5S)-2-tert-Butyl-5-iodomethyl-3-phenyl-isoxazolidine
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(3R,5R)-2-methyl-3-phenyl-5-prop-2-enyl-1,2-oxazolidine
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole?
The IUPAC name of 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole (CID 132517316) is 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole.
What is the SMILES notation for 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole?
The canonical SMILES for 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole is CCCCCCC1=CC(c2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole?
The InChIKey is HXQTUAMPHSUPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-3-4-11-16-21-17-22(20-14-9-6-10-15-20)23(24-21)18-19-12-7-5-8-13-19/h5-10,12-15,17,22H,2-4,11,16,18H2,1H3.
What are the key properties of 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole?
2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole has a molecular weight of 321.46 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-hexyl-3-phenyl-3H-1,2-oxazole is sourced from PubChem (CID 132517316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).