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

C44H36F6O9S2 — CID 146412007

IUPAC[5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)COC(COc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1)COc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1
InChIInChI=1S/C44H36F6O9S2/c1-25(2)39(51)59-24-43(47,48)44(49,50)42(45,46)23-58-30(21-56-28-15-13-26-17-33(40(52)60-37(26)19-28)31-9-5-7-11-35(31)54-3)22-57-29-16-14-27-18-34(41(53)61-38(27)20-29)32-10-6-8-12-36(32)55-4/h5-20,30H,1,21-24H2,2-4H3
InChIKeyDEFYJYBRRALGPO-UHFFFAOYSA-N
MW886.89 g/mol
LogP10.06
Rot. Bonds18

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

[5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (PubChem CID 146412007) has the molecular formula C44H36F6O9S2 and a molecular weight of 886.89 g/mol. Its IUPAC name is [5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
PubChem CID146412007
Molecular FormulaC44H36F6O9S2
Molecular Weight886.89 g/mol
Exact Mass886.17
IUPAC Name[5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)COC(COc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1)COc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1
InChIInChI=1S/C44H36F6O9S2/c1-25(2)39(51)59-24-43(47,48)44(49,50)42(45,46)23-58-30(21-56-28-15-13-26-17-33(40(52)60-37(26)19-28)31-9-5-7-11-35(31)54-3)22-57-29-16-14-27-18-34(41(53)61-38(27)20-29)32-10-6-8-12-36(32)55-4/h5-20,30H,1,21-24H2,2-4H3
InChIKeyDEFYJYBRRALGPO-UHFFFAOYSA-N
XLogP10.06
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.89
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (CID 146412007) is [5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-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(-c3ccccc3OC)c(=O)sc2c1)COc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1.
What is the InChIKey of [5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
The InChIKey is DEFYJYBRRALGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F6O9S2/c1-25(2)39(51)59-24-43(47,48)44(49,50)42(45,46)23-58-30(21-56-28-15-13-26-17-33(40(52)60-37(26)19-28)31-9-5-7-11-35(31)54-3)22-57-29-16-14-27-18-34(41(53)61-38(27)20-29)32-10-6-8-12-36(32)55-4/h5-20,30H,1,21-24H2,2-4H3.
What are the key properties of [5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
[5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate has a molecular weight of 886.89 g/mol, XLogP of 10.06, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,3-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146412007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).