[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate

C33H31F11O6 — CID 153306075

About [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate (PubChem CID 153306075) has the molecular formula C33H31F11O6 and a molecular weight of 732.58 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
• PubChem CID: 153306075
• Molecular Formula: C33H31F11O6
• Molecular Weight: 732.58 g/mol
• Exact Mass: 732.19
• IUPAC Name: [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1
• InChI: InChI=1S/C33H31F11O6/c1-4-5-6-7-20-8-11-23(26(16-20)50-33(42,43)44)24-17-21-9-10-22(18-25(21)49-28(24)46)47-14-12-29(34,35)31(38,39)32(40,41)30(36,37)13-15-48-27(45)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3
• InChIKey: XZCPMFRQIZTTSS-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.58
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate?

The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate (CID 153306075) is [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate?

The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1.

What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate?

The InChIKey is XZCPMFRQIZTTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F11O6/c1-4-5-6-7-20-8-11-23(26(16-20)50-33(42,43)44)24-17-21-9-10-22(18-25(21)49-28(24)46)47-14-12-29(34,35)31(38,39)32(40,41)30(36,37)13-15-48-27(45)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3.

What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate?

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate has a molecular weight of 732.58 g/mol, XLogP of 9.91, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153306075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).