[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate

C33H34F8O5 — CID 162061589

About [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate (PubChem CID 162061589) has the molecular formula C33H34F8O5 and a molecular weight of 662.61 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
• PubChem CID: 162061589
• Molecular Formula: C33H34F8O5
• Molecular Weight: 662.61 g/mol
• Exact Mass: 662.23
• IUPAC Name: [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-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)cc3C)c(=O)oc2c1
• InChI: InChI=1S/C33H34F8O5/c1-5-6-7-8-22-9-12-25(21(4)17-22)26-18-23-10-11-24(19-27(23)46-29(26)43)44-15-13-30(34,35)32(38,39)33(40,41)31(36,37)14-16-45-28(42)20(2)3/h9-12,17-19H,2,5-8,13-16H2,1,3-4H3
• InChIKey: CCJROGBQTGLYIF-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.61
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate?

The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate (CID 162061589) is [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-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)cc3C)c(=O)oc2c1.

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

The InChIKey is CCJROGBQTGLYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F8O5/c1-5-6-7-8-22-9-12-25(21(4)17-22)26-18-23-10-11-24(19-27(23)46-29(26)43)44-15-13-30(34,35)32(38,39)33(40,41)31(36,37)14-16-45-28(42)20(2)3/h9-12,17-19H,2,5-8,13-16H2,1,3-4H3.

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

[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate has a molecular weight of 662.61 g/mol, XLogP of 9.32, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 162061589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).