2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole

C50H81N3O6 — CID 42612577

IUPAC2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C50H81N3O6/c1-4-7-10-13-16-19-22-25-28-31-38-56-46-41-44(50-52-51-49(59-50)43-34-36-45(37-35-43)53(54)55)42-47(57-39-32-29-26-23-20-17-14-11-8-5-2)48(46)58-40-33-30-27-24-21-18-15-12-9-6-3/h34-37,41-42H,4-33,38-40H2,1-3H3
InChIKeyYQWOMLQUNYINDC-UHFFFAOYSA-N
MW820.21 g/mol
LogP16.21
Rot. Bonds39

About 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole (PubChem CID 42612577) has the molecular formula C50H81N3O6 and a molecular weight of 820.21 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
PubChem CID42612577
Molecular FormulaC50H81N3O6
Molecular Weight820.21 g/mol
Exact Mass819.61
IUPAC Name2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C50H81N3O6/c1-4-7-10-13-16-19-22-25-28-31-38-56-46-41-44(50-52-51-49(59-50)43-34-36-45(37-35-43)53(54)55)42-47(57-39-32-29-26-23-20-17-14-11-8-5-2)48(46)58-40-33-30-27-24-21-18-15-12-9-6-3/h34-37,41-42H,4-33,38-40H2,1-3H3
InChIKeyYQWOMLQUNYINDC-UHFFFAOYSA-N
XLogP16.21
TPSA109.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.21
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
2-[3-heptoxy-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 101405011
butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 2739028
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole (CID 42612577) is 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole is CCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is YQWOMLQUNYINDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81N3O6/c1-4-7-10-13-16-19-22-25-28-31-38-56-46-41-44(50-52-51-49(59-50)43-34-36-45(37-35-43)53(54)55)42-47(57-39-32-29-26-23-20-17-14-11-8-5-2)48(46)58-40-33-30-27-24-21-18-15-12-9-6-3/h34-37,41-42H,4-33,38-40H2,1-3H3.
What are the key properties of 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 820.21 g/mol, XLogP of 16.21, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 42612577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).