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

C46H40F6O9 — CID 146412119

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

[5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (PubChem CID 146412119) has the molecular formula C46H40F6O9 and a molecular weight of 850.81 g/mol. Its IUPAC name is [5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
• PubChem CID: 146412119
• Molecular Formula: C46H40F6O9
• Molecular Weight: 850.81 g/mol
• Exact Mass: 850.26
• IUPAC Name: [5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-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(COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
• InChI: InChI=1S/C46H40F6O9/c1-5-28-11-7-9-13-35(28)37-19-30-15-17-32(21-39(30)60-42(37)54)56-23-34(58-25-44(47,48)46(51,52)45(49,50)26-59-41(53)27(3)4)24-57-33-18-16-31-20-38(43(55)61-40(31)22-33)36-14-10-8-12-29(36)6-2/h7-22,34H,3,5-6,23-26H2,1-2,4H3
• InChIKey: WQVSXIODTFLVBJ-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 114.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.81
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (CID 146412119) is [5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-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(COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1.

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

The InChIKey is WQVSXIODTFLVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F6O9/c1-5-28-11-7-9-13-35(28)37-19-30-15-17-32(21-39(30)60-42(37)54)56-23-34(58-25-44(47,48)46(51,52)45(49,50)26-59-41(53)27(3)4)24-57-33-18-16-31-20-38(43(55)61-40(31)22-33)36-14-10-8-12-29(36)6-2/h7-22,34H,3,5-6,23-26H2,1-2,4H3.

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

[5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate has a molecular weight of 850.81 g/mol, XLogP of 10.23, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146412119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).