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

C56H55F3N6O12 — CID 45280248

About 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

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 (PubChem CID 45280248) has the molecular formula C56H55F3N6O12 and a molecular weight of 1061.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 45280248
• Molecular Formula: C56H55F3N6O12
• Molecular Weight: 1061.08 g/mol
• Exact Mass: 1060.38
• IUPAC Name: 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
• SMILES: C=CC(=O)OCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCCOC(=O)C=C)c(F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCOC(=O)C=C)c(F)c5)no4)c3)n2)cc1F
• InChI: InChI=1S/C56H55F3N6O12/c1-4-48(66)72-27-14-9-7-12-24-69-45-21-18-36(33-42(45)57)51-60-54(75-63-51)39-30-40(55-61-52(64-76-55)37-19-22-46(43(58)34-37)70-25-13-8-10-15-28-73-49(67)5-2)32-41(31-39)56-62-53(65-77-56)38-20-23-47(44(59)35-38)71-26-16-11-17-29-74-50(68)6-3/h4-6,18-23,30-35H,1-3,7-17,24-29H2
• InChIKey: FMAFACYHXQWYKT-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 223.35 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.08
LogP ≤ 5	11.87
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)OCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCCOC(=O)C=C)c(F)c5)no4)cc(-c4nc(-c5ccc(OCCCCCOC(=O)C=C)c(F)c5)no4)c3)n2)cc1F.

What is the InChIKey of 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?

The InChIKey is FMAFACYHXQWYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55F3N6O12/c1-4-48(66)72-27-14-9-7-12-24-69-45-21-18-36(33-42(45)57)51-60-54(75-63-51)39-30-40(55-61-52(64-76-55)37-19-22-46(43(58)34-37)70-25-13-8-10-15-28-73-49(67)5-2)32-41(31-39)56-62-53(65-77-56)38-20-23-47(44(59)35-38)71-26-16-11-17-29-74-50(68)6-3/h4-6,18-23,30-35H,1-3,7-17,24-29H2.

What are the key properties of 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?

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 has a molecular weight of 1061.08 g/mol, XLogP of 11.87, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 45280248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).