[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate

C36H50N2O5 — CID 132607488

IUPAC[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2noc(-c3ccc(OC(=O)CCCCCCCCCC)cc3)n2)cc1
InChIInChI=1S/C36H50N2O5/c1-3-5-7-9-11-13-15-17-19-33(39)41-31-25-21-29(22-26-31)35-37-36(43-38-35)30-23-27-32(28-24-30)42-34(40)20-18-16-14-12-10-8-6-4-2/h21-28H,3-20H2,1-2H3
InChIKeyDBWGFCLLOKLWJG-UHFFFAOYSA-N
MW590.81 g/mol
LogP10.28
Rot. Bonds22

About [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate

[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate (PubChem CID 132607488) has the molecular formula C36H50N2O5 and a molecular weight of 590.81 g/mol. Its IUPAC name is [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate.

Molecular Properties

Compound Name[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
PubChem CID132607488
Molecular FormulaC36H50N2O5
Molecular Weight590.81 g/mol
Exact Mass590.37
IUPAC Name[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2noc(-c3ccc(OC(=O)CCCCCCCCCC)cc3)n2)cc1
InChIInChI=1S/C36H50N2O5/c1-3-5-7-9-11-13-15-17-19-33(39)41-31-25-21-29(22-26-31)35-37-36(43-38-35)30-23-27-32(28-24-30)42-34(40)20-18-16-14-12-10-8-6-4-2/h21-28H,3-20H2,1-2H3
InChIKeyDBWGFCLLOKLWJG-UHFFFAOYSA-N
XLogP10.28
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate
CID 2993467
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate?
The IUPAC name of [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate (CID 132607488) is [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate.
What is the SMILES notation for [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate?
The canonical SMILES for [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate is CCCCCCCCCCC(=O)Oc1ccc(-c2noc(-c3ccc(OC(=O)CCCCCCCCCC)cc3)n2)cc1.
What is the InChIKey of [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate?
The InChIKey is DBWGFCLLOKLWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O5/c1-3-5-7-9-11-13-15-17-19-33(39)41-31-25-21-29(22-26-31)35-37-36(43-38-35)30-23-27-32(28-24-30)42-34(40)20-18-16-14-12-10-8-6-4-2/h21-28H,3-20H2,1-2H3.
What are the key properties of [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate?
[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate has a molecular weight of 590.81 g/mol, XLogP of 10.28, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate is sourced from PubChem (CID 132607488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).