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

C51H46F2N6O12 — CID 59475923

About 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

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 (PubChem CID 59475923) has the molecular formula C51H46F2N6O12 and a molecular weight of 972.95 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-[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-[4-(4-prop-2-enoyloxybutoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]pentanoate
• PubChem CID: 59475923
• Molecular Formula: C51H46F2N6O12
• Molecular Weight: 972.95 g/mol
• Exact Mass: 972.31
• IUPAC Name: 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
• SMILES: C=COC(=O)CCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCOC(=O)C=C)cc5)no4)cc(-c4nc(-c5ccc(OCCCCC(=O)OC=C)cc5F)no4)c3)n2)c(F)c1
• InChI: InChI=1S/C51H46F2N6O12/c1-4-43(60)68-26-12-11-25-65-36-17-15-32(16-18-36)46-54-49(69-57-46)33-27-34(50-55-47(58-70-50)39-21-19-37(30-41(39)52)66-23-9-7-13-44(61)63-5-2)29-35(28-33)51-56-48(59-71-51)40-22-20-38(31-42(40)53)67-24-10-8-14-45(62)64-6-3/h4-6,15-22,27-31H,1-3,7-14,23-26H2
• InChIKey: OYGAFGSJCXRHEH-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 223.35 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.95
LogP ≤ 5	10.48
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-[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-[4-(4-prop-2-enoyloxybutoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]pentanoate (CID 59475923) is 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.

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-[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-[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)cc5)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-[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 OYGAFGSJCXRHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46F2N6O12/c1-4-43(60)68-26-12-11-25-65-36-17-15-32(16-18-36)46-54-49(69-57-46)33-27-34(50-55-47(58-70-50)39-21-19-37(30-41(39)52)66-23-9-7-13-44(61)63-5-2)29-35(28-33)51-56-48(59-71-51)40-22-20-38(31-42(40)53)67-24-10-8-14-45(62)64-6-3/h4-6,15-22,27-31H,1-3,7-14,23-26H2.

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-[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-[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 972.95 g/mol, XLogP of 10.48, 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-[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 59475923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).