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

C51H45F3N6O12 — CID 89134517

About 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

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 (PubChem CID 89134517) has the molecular formula C51H45F3N6O12 and a molecular weight of 990.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89134517
• Molecular Formula: C51H45F3N6O12
• Molecular Weight: 990.94 g/mol
• Exact Mass: 990.30
• IUPAC Name: 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
• SMILES: C=COC(=O)CCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCOC(=O)C=C)cc5F)no4)cc(-c4nc(-c5ccc(OCCCCC(=O)OC=C)cc5F)no4)c3)n2)c(F)c1
• InChI: InChI=1S/C51H45F3N6O12/c1-4-43(61)69-24-12-11-23-68-36-17-20-39(42(54)30-36)48-57-51(72-60-48)33-26-31(49-55-46(58-70-49)37-18-15-34(28-40(37)52)66-21-9-7-13-44(62)64-5-2)25-32(27-33)50-56-47(59-71-50)38-19-16-35(29-41(38)53)67-22-10-8-14-45(63)65-6-3/h4-6,15-20,25-30H,1-3,7-14,21-24H2
• InChIKey: QDIQWHQSAGFOQQ-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 223.35 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.94
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=COC(=O)CCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCOC(=O)C=C)cc5F)no4)cc(-c4nc(-c5ccc(OCCCCC(=O)OC=C)cc5F)no4)c3)n2)c(F)c1.

What is the InChIKey of 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?

The InChIKey is QDIQWHQSAGFOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45F3N6O12/c1-4-43(61)69-24-12-11-23-68-36-17-20-39(42(54)30-36)48-57-51(72-60-48)33-26-31(49-55-46(58-70-49)37-18-15-34(28-40(37)52)66-21-9-7-13-44(62)64-5-2)25-32(27-33)50-56-47(59-71-50)38-19-16-35(29-41(38)53)67-22-10-8-14-45(63)65-6-3/h4-6,15-20,25-30H,1-3,7-14,21-24H2.

What are the key properties of 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?

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 has a molecular weight of 990.94 g/mol, XLogP of 10.61, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89134517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).