[3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate

C28H24F8O6 — CID 157390047

About [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate (PubChem CID 157390047) has the molecular formula C28H24F8O6 and a molecular weight of 608.48 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate
• PubChem CID: 157390047
• Molecular Formula: C28H24F8O6
• Molecular Weight: 608.48 g/mol
• Exact Mass: 608.14
• IUPAC Name: [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate
• SMILES: C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(OC)cc3C)c(=O)oc2c1
• InChI: InChI=1S/C28H24F8O6/c1-4-23(37)41-12-10-26(31,32)28(35,36)27(33,34)25(29,30)9-11-40-19-6-5-17-14-21(24(38)42-22(17)15-19)20-8-7-18(39-3)13-16(20)2/h4-8,13-15H,1,9-12H2,2-3H3
• InChIKey: LODPEQYHRJBKCH-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate?

The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate (CID 157390047) is [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate?

The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(OC)cc3C)c(=O)oc2c1.

What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate?

The InChIKey is LODPEQYHRJBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8O6/c1-4-23(37)41-12-10-26(31,32)28(35,36)27(33,34)25(29,30)9-11-40-19-6-5-17-14-21(24(38)42-22(17)15-19)20-8-7-18(39-3)13-16(20)2/h4-8,13-15H,1,9-12H2,2-3H3.

What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate?

[3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate has a molecular weight of 608.48 g/mol, XLogP of 7.21, 13 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-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate is sourced from PubChem (CID 157390047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).