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

C32H29F11O6 — CID 153306097

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

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate (PubChem CID 153306097) has the molecular formula C32H29F11O6 and a molecular weight of 718.56 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] prop-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] prop-2-enoate
• PubChem CID: 153306097
• Molecular Formula: C32H29F11O6
• Molecular Weight: 718.56 g/mol
• Exact Mass: 718.18
• IUPAC Name: [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
• SMILES: C=CC(=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/C32H29F11O6/c1-3-5-6-7-19-8-11-22(25(16-19)49-32(41,42)43)23-17-20-9-10-21(18-24(20)48-27(23)45)46-14-12-28(33,34)30(37,38)31(39,40)29(35,36)13-15-47-26(44)4-2/h4,8-11,16-18H,2-3,5-7,12-15H2,1H3
• InChIKey: NDMWABFAOUDFQB-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.56
LogP ≤ 5	9.52
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] prop-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] prop-2-enoate (CID 153306097) is [3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-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] prop-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] prop-2-enoate is C=CC(=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] prop-2-enoate?

The InChIKey is NDMWABFAOUDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F11O6/c1-3-5-6-7-19-8-11-22(25(16-19)49-32(41,42)43)23-17-20-9-10-21(18-24(20)48-27(23)45)46-14-12-28(33,34)30(37,38)31(39,40)29(35,36)13-15-47-26(44)4-2/h4,8-11,16-18H,2-3,5-7,12-15H2,1H3.

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] prop-2-enoate?

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate has a molecular weight of 718.56 g/mol, XLogP of 9.52, 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] prop-2-enoate is sourced from PubChem (CID 153306097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).