1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one

C27H43N3O2 — CID 70518993

IUPAC1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one
SMILESCCCC(CCCCCCCCCCCCCc1cn[nH]n1)C(=O)COc1ccccc1
InChIInChI=1S/C27H43N3O2/c1-2-17-24(27(31)23-32-26-20-15-12-16-21-26)18-13-10-8-6-4-3-5-7-9-11-14-19-25-22-28-30-29-25/h12,15-16,20-22,24H,2-11,13-14,17-19,23H2,1H3,(H,28,29,30)
InChIKeyCMZJXLZFMXASMR-UHFFFAOYSA-N
MW441.66 g/mol
LogP7.09
Rot. Bonds20

About 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one

1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one (PubChem CID 70518993) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one.

Molecular Properties

Compound Name1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one
PubChem CID70518993
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Name1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one
SMILESCCCC(CCCCCCCCCCCCCc1cn[nH]n1)C(=O)COc1ccccc1
InChIInChI=1S/C27H43N3O2/c1-2-17-24(27(31)23-32-26-20-15-12-16-21-26)18-13-10-8-6-4-3-5-7-9-11-14-19-25-22-28-30-29-25/h12,15-16,20-22,24H,2-11,13-14,17-19,23H2,1H3,(H,28,29,30)
InChIKeyCMZJXLZFMXASMR-UHFFFAOYSA-N
XLogP7.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide
CID 167694373
benzyl 2-propyldecanoate
CID 175305414
2-ethylbutanoic acid;2-phenoxyacetic acid
CID 69343570
methyl 2-(phenoxymethyl)pentanoate
CID 117242093
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-ethyl-5-phenoxypentanoic acid
CID 62936111
ethyl 2-acetyl-3-oxo-4-phenoxybutanoate
CID 13285458
1-butyl-3-[2-(2H-triazol-4-yl)ethyl]urea
CID 138018342
phenyl 2-ethyloctanoate
CID 54211656
4-phenylbutyl 2-heptylundecanoate
CID 129279311
2-[[[2-(3-fluorophenoxy)acetyl]amino]methyl]pentanoic acid
CID 65223456
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one?
The IUPAC name of 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one (CID 70518993) is 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one.
What is the SMILES notation for 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one?
The canonical SMILES for 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one is CCCC(CCCCCCCCCCCCCc1cn[nH]n1)C(=O)COc1ccccc1.
What is the InChIKey of 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one?
The InChIKey is CMZJXLZFMXASMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O2/c1-2-17-24(27(31)23-32-26-20-15-12-16-21-26)18-13-10-8-6-4-3-5-7-9-11-14-19-25-22-28-30-29-25/h12,15-16,20-22,24H,2-11,13-14,17-19,23H2,1H3,(H,28,29,30).
What are the key properties of 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one?
1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one has a molecular weight of 441.66 g/mol, XLogP of 7.09, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-propyl-16-(2H-triazol-4-yl)hexadecan-2-one is sourced from PubChem (CID 70518993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).