6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate

C53H58F6O10 — CID 121308049

About 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 121308049) has the molecular formula C53H58F6O10 and a molecular weight of 969.02 g/mol. Its IUPAC name is 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 121308049
• Molecular Formula: C53H58F6O10
• Molecular Weight: 969.02 g/mol
• Exact Mass: 968.39
• IUPAC Name: 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C(=C)C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C53H58F6O10/c1-37(2)49(62)66-35-11-7-5-9-33-64-43-23-13-39(14-24-43)17-31-47(60)68-45-27-19-41(20-28-45)51(52(54,55)56,53(57,58)59)42-21-29-46(30-22-42)69-48(61)32-18-40-15-25-44(26-16-40)65-34-10-6-8-12-36-67-50(63)38(3)4/h13-16,19-30H,1,3,5-12,17-18,31-36H2,2,4H3
• InChIKey: DXRYLBAPMUHJDD-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.02
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 121308049) is 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C(=C)C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is DXRYLBAPMUHJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F6O10/c1-37(2)49(62)66-35-11-7-5-9-33-64-43-23-13-39(14-24-43)17-31-47(60)68-45-27-19-41(20-28-45)51(52(54,55)56,53(57,58)59)42-21-29-46(30-22-42)69-48(61)32-18-40-15-25-44(26-16-40)65-34-10-6-8-12-36-67-50(63)38(3)4/h13-16,19-30H,1,3,5-12,17-18,31-36H2,2,4H3.

What are the key properties of 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate?

6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 969.02 g/mol, XLogP of 12.29, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 121308049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).