4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate

C40H34N8O8 — CID 59491853

IUPAC4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1nc(-c2cccc(-c3noc(-c4cccc(-c5nc(-c6cccc(-c7noc(CCCCOC(=O)C=C)n7)c6)no5)c4)n3)c2)no1
InChIInChI=1S/C40H34N8O8/c1-3-33(49)51-20-7-5-18-31-41-35(45-53-31)25-12-9-14-27(22-25)37-43-39(55-47-37)29-16-11-17-30(24-29)40-44-38(48-56-40)28-15-10-13-26(23-28)36-42-32(54-46-36)19-6-8-21-52-34(50)4-2/h3-4,9-17,22-24H,1-2,5-8,18-21H2
InChIKeyHJSICVOZNIYHCP-UHFFFAOYSA-N
MW754.76 g/mol
LogP7.32
Rot. Bonds18

About 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate

4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate (PubChem CID 59491853) has the molecular formula C40H34N8O8 and a molecular weight of 754.76 g/mol. Its IUPAC name is 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate
PubChem CID59491853
Molecular FormulaC40H34N8O8
Molecular Weight754.76 g/mol
Exact Mass754.25
IUPAC Name4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1nc(-c2cccc(-c3noc(-c4cccc(-c5nc(-c6cccc(-c7noc(CCCCOC(=O)C=C)n7)c6)no5)c4)n3)c2)no1
InChIInChI=1S/C40H34N8O8/c1-3-33(49)51-20-7-5-18-31-41-35(45-53-31)25-12-9-14-27(22-25)37-43-39(55-47-37)29-16-11-17-30(24-29)40-44-38(48-56-40)28-15-10-13-26(23-28)36-42-32(54-46-36)19-6-8-21-52-34(50)4-2/h3-4,9-17,22-24H,1-2,5-8,18-21H2
InChIKeyHJSICVOZNIYHCP-UHFFFAOYSA-N
XLogP7.32
TPSA208.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.76
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate with MolForge

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Related Compounds

6-[2-fluoro-4-[5-[3-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(5-prop-2-enoyloxypentoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]hexyl prop-2-enoate
CID 45280248
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-prop-2-enoyloxybutyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate;2-prop-2-enoyloxyethyl 3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 159407529
4-methoxybutyl prop-2-enoate;5-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 91560484
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
3-[3,5-bis[5-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 59491909
3-[3-(5-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[3-[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazole;methane
CID 158479499
2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 90943875
3-[3-(3-aminophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201009
ethenyl 5-[4-[5-[3-[3-[4-(5-ethenoxy-5-oxopentoxy)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]pentanoate
CID 89134517
ethenyl 5-[4-[5-[3-[3-[4-(5-ethenoxy-5-oxopentoxy)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[4-(4-prop-2-enoyloxybutoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]pentanoate
CID 59475923
3-(3-fluoro-4-methylphenyl)-5-methyl-1,2,4-oxadiazole;6-methoxyhexyl prop-2-enoate
CID 91208233
3-methoxypropyl prop-2-enoate;5-methyl-3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 91204406

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate?
The IUPAC name of 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate (CID 59491853) is 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate.
What is the SMILES notation for 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate?
The canonical SMILES for 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate is C=CC(=O)OCCCCc1nc(-c2cccc(-c3noc(-c4cccc(-c5nc(-c6cccc(-c7noc(CCCCOC(=O)C=C)n7)c6)no5)c4)n3)c2)no1.
What is the InChIKey of 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate?
The InChIKey is HJSICVOZNIYHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N8O8/c1-3-33(49)51-20-7-5-18-31-41-35(45-53-31)25-12-9-14-27(22-25)37-43-39(55-47-37)29-16-11-17-30(24-29)40-44-38(48-56-40)28-15-10-13-26(23-28)36-42-32(54-46-36)19-6-8-21-52-34(50)4-2/h3-4,9-17,22-24H,1-2,5-8,18-21H2.
What are the key properties of 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate?
4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate has a molecular weight of 754.76 g/mol, XLogP of 7.32, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[5-[3-[3-[3-[5-(4-prop-2-enoyloxybutyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]butyl prop-2-enoate is sourced from PubChem (CID 59491853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).