2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole

C30H42N2O3 — CID 102447909

IUPAC2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(OCCCCCCCC)cc3)o2)cc1
InChIInChI=1S/C30H42N2O3/c1-3-5-7-9-11-13-23-33-27-19-15-25(16-20-27)29-31-32-30(35-29)26-17-21-28(22-18-26)34-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyMSYCHQWHJSUGCH-UHFFFAOYSA-N
MW478.68 g/mol
LogP8.88
Rot. Bonds18

About 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole

2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole (PubChem CID 102447909) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
PubChem CID102447909
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3ccc(OCCCCCCCC)cc3)o2)cc1
InChIInChI=1S/C30H42N2O3/c1-3-5-7-9-11-13-23-33-27-19-15-25(16-20-27)29-31-32-30(35-29)26-17-21-28(22-18-26)34-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyMSYCHQWHJSUGCH-UHFFFAOYSA-N
XLogP8.88
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
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 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole (CID 102447909) is 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3ccc(OCCCCCCCC)cc3)o2)cc1.
What is the InChIKey of 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is MSYCHQWHJSUGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-3-5-7-9-11-13-23-33-27-19-15-25(16-20-27)29-31-32-30(35-29)26-17-21-28(22-18-26)34-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3.
What are the key properties of 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole?
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 478.68 g/mol, XLogP of 8.88, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 102447909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).