4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile

C38H55N3O5 — CID 135993330

IUPAC4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIInChI=1S/C38H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-44-36(30-43-29-34-20-18-33(28-39)19-21-34)31-45-35-24-22-32(23-25-35)27-37-40-38(42)46-41-37/h18-25,36H,2-17,26-27,29-31H2,1H3,(H,40,41,42)
InChIKeyAFFHOAOTWZWBLF-UHFFFAOYSA-N
MW633.87 g/mol
LogP9.07
Rot. Bonds27

About 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile

4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile (PubChem CID 135993330) has the molecular formula C38H55N3O5 and a molecular weight of 633.87 g/mol. Its IUPAC name is 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile
PubChem CID135993330
Molecular FormulaC38H55N3O5
Molecular Weight633.87 g/mol
Exact Mass633.41
IUPAC Name4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1
InChIInChI=1S/C38H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-44-36(30-43-29-34-20-18-33(28-39)19-21-34)31-45-35-24-22-32(23-25-35)27-37-40-38(42)46-41-37/h18-25,36H,2-17,26-27,29-31H2,1H3,(H,40,41,42)
InChIKeyAFFHOAOTWZWBLF-UHFFFAOYSA-N
XLogP9.07
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile (CID 135993330) is 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile is CCCCCCCCCCCCCCCCCCOC(COCc1ccc(C#N)cc1)COc1ccc(Cc2noc(=O)[nH]2)cc1.
What is the InChIKey of 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile?
The InChIKey is AFFHOAOTWZWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-44-36(30-43-29-34-20-18-33(28-39)19-21-34)31-45-35-24-22-32(23-25-35)27-37-40-38(42)46-41-37/h18-25,36H,2-17,26-27,29-31H2,1H3,(H,40,41,42).
What are the key properties of 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile?
4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile has a molecular weight of 633.87 g/mol, XLogP of 9.07, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile is sourced from PubChem (CID 135993330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).