3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

C44H54N2O5 — CID 135589918

IUPAC3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-22-33-48-41(34-49-40-31-29-36(30-32-40)42-45-43(47)51-46-42)35-50-44(37-23-16-13-17-24-37,38-25-18-14-19-26-38)39-27-20-15-21-28-39/h13-21,23-32,41H,2-12,22,33-35H2,1H3,(H,45,46,47)
InChIKeyGKFYIXXLQZISEA-UHFFFAOYSA-N
MW690.93 g/mol
LogP10.50
Rot. Bonds24

About 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135589918) has the molecular formula C44H54N2O5 and a molecular weight of 690.93 g/mol. Its IUPAC name is 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135589918
Molecular FormulaC44H54N2O5
Molecular Weight690.93 g/mol
Exact Mass690.40
IUPAC Name3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-22-33-48-41(34-49-40-31-29-36(30-32-40)42-45-43(47)51-46-42)35-50-44(37-23-16-13-17-24-37,38-25-18-14-19-26-38)39-27-20-15-21-28-39/h13-21,23-32,41H,2-12,22,33-35H2,1H3,(H,45,46,47)
InChIKeyGKFYIXXLQZISEA-UHFFFAOYSA-N
XLogP10.50
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135589918) is 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is GKFYIXXLQZISEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-22-33-48-41(34-49-40-31-29-36(30-32-40)42-45-43(47)51-46-42)35-50-44(37-23-16-13-17-24-37,38-25-18-14-19-26-38)39-27-20-15-21-28-39/h13-21,23-32,41H,2-12,22,33-35H2,1H3,(H,45,46,47).
What are the key properties of 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 690.93 g/mol, XLogP of 10.50, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135589918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).