2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

C54H78N4O4 — CID 102166684

IUPAC2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCCCCCCCCCCCCCCC)cc5)o4)cc3)o2)cc1
InChIInChI=1S/C54H78N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-59-49-39-35-47(36-40-49)53-57-55-51(61-53)45-31-33-46(34-32-45)52-56-58-54(62-52)48-37-41-50(42-38-48)60-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-42H,3-30,43-44H2,1-2H3
InChIKeyUCXBPTGFVVGVJK-UHFFFAOYSA-N
MW847.24 g/mol
LogP16.84
Rot. Bonds36

About 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 102166684) has the molecular formula C54H78N4O4 and a molecular weight of 847.24 g/mol. Its IUPAC name is 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
PubChem CID102166684
Molecular FormulaC54H78N4O4
Molecular Weight847.24 g/mol
Exact Mass846.60
IUPAC Name2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCCCCCCCCCCCCCCC)cc5)o4)cc3)o2)cc1
InChIInChI=1S/C54H78N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-59-49-39-35-47(36-40-49)53-57-55-51(61-53)45-31-33-46(34-32-45)52-56-58-54(62-52)48-37-41-50(42-38-48)60-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-42H,3-30,43-44H2,1-2H3
InChIKeyUCXBPTGFVVGVJK-UHFFFAOYSA-N
XLogP16.84
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.24
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 102420099
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 102166684) is 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is CCCCCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCCCCCCCCCCCCCCC)cc5)o4)cc3)o2)cc1.
What is the InChIKey of 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is UCXBPTGFVVGVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43-59-49-39-35-47(36-40-49)53-57-55-51(61-53)45-31-33-46(34-32-45)52-56-58-54(62-52)48-37-41-50(42-38-48)60-44-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-42H,3-30,43-44H2,1-2H3.
What are the key properties of 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole?
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 847.24 g/mol, XLogP of 16.84, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 102166684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).