ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate

C57H57F3N6O12 — CID 59260152

IUPACethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate
SMILESC=COC(=O)CCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCCOC(=O)C=C)c(F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCCC(=O)OC=C)c(F)c5)no4)c3)n2)cc1F
InChIInChI=1S/C57H57F3N6O12/c1-4-49(67)75-30-18-12-11-17-29-74-48-26-23-39(36-45(48)60)54-63-57(78-66-54)42-32-40(55-61-52(64-76-55)37-21-24-46(43(58)34-37)72-27-15-9-7-13-19-50(68)70-5-2)31-41(33-42)56-62-53(65-77-56)38-22-25-47(44(59)35-38)73-28-16-10-8-14-20-51(69)71-6-3/h4-6,21-26,31-36H,1-3,7-20,27-30H2
InChIKeySMFVYUIZFNUJNF-UHFFFAOYSA-N
MW1075.11 g/mol
LogP12.96
Rot. Bonds33

About ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate

ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate (PubChem CID 59260152) has the molecular formula C57H57F3N6O12 and a molecular weight of 1075.11 g/mol. Its IUPAC name is ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate.

Molecular Properties

Compound Nameethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate
PubChem CID59260152
Molecular FormulaC57H57F3N6O12
Molecular Weight1075.11 g/mol
Exact Mass1074.40
IUPAC Nameethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate
SMILESC=COC(=O)CCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCCOC(=O)C=C)c(F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCCC(=O)OC=C)c(F)c5)no4)c3)n2)cc1F
InChIInChI=1S/C57H57F3N6O12/c1-4-49(67)75-30-18-12-11-17-29-74-48-26-23-39(36-45(48)60)54-63-57(78-66-54)42-32-40(55-61-52(64-76-55)37-21-24-46(43(58)34-37)72-27-15-9-7-13-19-50(68)70-5-2)31-41(33-42)56-62-53(65-77-56)38-22-25-47(44(59)35-38)73-28-16-10-8-14-20-51(69)71-6-3/h4-6,21-26,31-36H,1-3,7-20,27-30H2
InChIKeySMFVYUIZFNUJNF-UHFFFAOYSA-N
XLogP12.96
TPSA223.35 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.11
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate?
The IUPAC name of ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate (CID 59260152) is ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate.
What is the SMILES notation for ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate?
The canonical SMILES for ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate is C=COC(=O)CCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCCOC(=O)C=C)c(F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCCC(=O)OC=C)c(F)c5)no4)c3)n2)cc1F.
What is the InChIKey of ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate?
The InChIKey is SMFVYUIZFNUJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57F3N6O12/c1-4-49(67)75-30-18-12-11-17-29-74-48-26-23-39(36-45(48)60)54-63-57(78-66-54)42-32-40(55-61-52(64-76-55)37-21-24-46(43(58)34-37)72-27-15-9-7-13-19-50(68)70-5-2)31-41(33-42)56-62-53(65-77-56)38-22-25-47(44(59)35-38)73-28-16-10-8-14-20-51(69)71-6-3/h4-6,21-26,31-36H,1-3,7-20,27-30H2.
What are the key properties of ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate?
ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate has a molecular weight of 1075.11 g/mol, XLogP of 12.96, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 7-[4-[5-[3-[3-[4-(7-ethenoxy-7-oxoheptoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]-5-[3-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]heptanoate is sourced from PubChem (CID 59260152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).