[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate

C50H48F6O9 — CID 153454792

About [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate

[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (PubChem CID 153454792) has the molecular formula C50H48F6O9 and a molecular weight of 906.91 g/mol. Its IUPAC name is [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
• PubChem CID: 153454792
• Molecular Formula: C50H48F6O9
• Molecular Weight: 906.91 g/mol
• Exact Mass: 906.32
• IUPAC Name: [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)COC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
• InChI: InChI=1S/C50H48F6O9/c1-5-32-13-7-9-17-39(32)41-25-34-19-21-37(27-43(34)64-46(41)58)60-23-11-15-36(62-29-48(51,52)50(55,56)49(53,54)30-63-45(57)31(3)4)16-12-24-61-38-22-20-35-26-42(47(59)65-44(35)28-38)40-18-10-8-14-33(40)6-2/h7-10,13-14,17-22,25-28,36H,3,5-6,11-12,15-16,23-24,29-30H2,1-2,4H3
• InChIKey: CFQPMZWEUBSWJE-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 114.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.91
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (CID 153454792) is [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?

The canonical SMILES for [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)COC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1.

What is the InChIKey of [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?

The InChIKey is CFQPMZWEUBSWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F6O9/c1-5-32-13-7-9-17-39(32)41-25-34-19-21-37(27-43(34)64-46(41)58)60-23-11-15-36(62-29-48(51,52)50(55,56)49(53,54)30-63-45(57)31(3)4)16-12-24-61-38-22-20-35-26-42(47(59)65-44(35)28-38)40-18-10-8-14-33(40)6-2/h7-10,13-14,17-22,25-28,36H,3,5-6,11-12,15-16,23-24,29-30H2,1-2,4H3.

What are the key properties of [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?

[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate has a molecular weight of 906.91 g/mol, XLogP of 11.79, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153454792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).