2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole

C26H30N2O3 — CID 57160867

IUPAC2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole
SMILESCCC=CCCOc1ccc(-c2nnc(-c3ccc(OCCC=CCC)cc3)o2)cc1
InChIInChI=1S/C26H30N2O3/c1-3-5-7-9-19-29-23-15-11-21(12-16-23)25-27-28-26(31-25)22-13-17-24(18-14-22)30-20-10-8-6-4-2/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3
InChIKeyBHMHTCLHESVLRO-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.87
Rot. Bonds12

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

2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole (PubChem CID 57160867) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole
PubChem CID57160867
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole
SMILESCCC=CCCOc1ccc(-c2nnc(-c3ccc(OCCC=CCC)cc3)o2)cc1
InChIInChI=1S/C26H30N2O3/c1-3-5-7-9-19-29-23-15-11-21(12-16-23)25-27-28-26(31-25)22-13-17-24(18-14-22)30-20-10-8-6-4-2/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3
InChIKeyBHMHTCLHESVLRO-UHFFFAOYSA-N
XLogP6.87
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
2-(4-octoxyphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 139201252
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 3169936
2-(4-butoxyphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56697618
2-[4-(oxiran-2-ylmethoxy)phenyl]-5-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]butoxy]phenyl]-1,3,4-oxadiazole
CID 162782611
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205
2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 71406447
4-[4-[(E)-hept-3-enoxy]phenyl]benzonitrile
CID 70154203

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole (CID 57160867) is 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole is CCC=CCCOc1ccc(-c2nnc(-c3ccc(OCCC=CCC)cc3)o2)cc1.
What is the InChIKey of 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is BHMHTCLHESVLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-5-7-9-19-29-23-15-11-21(12-16-23)25-27-28-26(31-25)22-13-17-24(18-14-22)30-20-10-8-6-4-2/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3.
What are the key properties of 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole?
2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 418.54 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 57160867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).