5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane

C28H33NO3 — CID 15744400

IUPAC5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane
SMILESCCCCCCCC1OOC(c2ccccc2)(c2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C28H33NO3/c1-2-3-4-5-15-22-27-29(23-24-16-9-6-10-17-24)31-28(32-30-27,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27H,2-5,15,22-23H2,1H3
InChIKeyJFJSBYDSIGMRMM-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.97
Rot. Bonds10

About 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane

5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane (PubChem CID 15744400) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane.

Molecular Properties

Compound Name5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane
PubChem CID15744400
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane
SMILESCCCCCCCC1OOC(c2ccccc2)(c2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C28H33NO3/c1-2-3-4-5-15-22-27-29(23-24-16-9-6-10-17-24)31-28(32-30-27,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27H,2-5,15,22-23H2,1H3
InChIKeyJFJSBYDSIGMRMM-UHFFFAOYSA-N
XLogP6.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
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1-benzyl-5-dodecylimidazolidine-2,4-dione
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1-benzyl-3-hexyl-3,6-dihydro-2H-pyridine
CID 146451701
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
CID 69396806
1-benzyl-3-nonyl-2-tetradecyl-2H-imidazole
CID 69390008
1-benzyl-3-decyl-2-pentyl-2H-imidazole
CID 69395313
1-benzyl-2-hexyl-3-undecyl-2H-imidazole
CID 69393287
1-benzyl-3-hexyl-2-undecyl-2H-imidazole
CID 69393351
1-benzyl-2-pentadecyl-3-tridecyl-2H-imidazole
CID 69392312

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane?
The IUPAC name of 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane (CID 15744400) is 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane.
What is the SMILES notation for 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane?
The canonical SMILES for 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane is CCCCCCCC1OOC(c2ccccc2)(c2ccccc2)ON1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane?
The InChIKey is JFJSBYDSIGMRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-2-3-4-5-15-22-27-29(23-24-16-9-6-10-17-24)31-28(32-30-27,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,27H,2-5,15,22-23H2,1H3.
What are the key properties of 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane?
5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane has a molecular weight of 431.58 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane is sourced from PubChem (CID 15744400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).