[5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate

C46H40F6O9S2 — CID 153454758

About [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate

[5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (PubChem CID 153454758) has the molecular formula C46H40F6O9S2 and a molecular weight of 914.94 g/mol. Its IUPAC name is [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
• PubChem CID: 153454758
• Molecular Formula: C46H40F6O9S2
• Molecular Weight: 914.94 g/mol
• Exact Mass: 914.20
• IUPAC Name: [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-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(CCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1)CCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1
• InChI: InChI=1S/C46H40F6O9S2/c1-27(2)41(53)61-26-45(49,50)46(51,52)44(47,48)25-60-30(17-19-58-31-15-13-28-21-35(42(54)62-39(28)23-31)33-9-5-7-11-37(33)56-3)18-20-59-32-16-14-29-22-36(43(55)63-40(29)24-32)34-10-6-8-12-38(34)57-4/h5-16,21-24,30H,1,17-20,25-26H2,2-4H3
• InChIKey: OXLYARIFNGLJIN-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 106.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.94
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (CID 153454758) is [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-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(CCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1)CCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1.

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

The InChIKey is OXLYARIFNGLJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F6O9S2/c1-27(2)41(53)61-26-45(49,50)46(51,52)44(47,48)25-60-30(17-19-58-31-15-13-28-21-35(42(54)62-39(28)23-31)33-9-5-7-11-37(33)56-3)18-20-59-32-16-14-29-22-36(43(55)63-40(29)24-32)34-10-6-8-12-38(34)57-4/h5-16,21-24,30H,1,17-20,25-26H2,2-4H3.

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

[5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate has a molecular weight of 914.94 g/mol, XLogP of 10.84, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1,5-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153454758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).