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

C48H44F6O9S2 — CID 153454857

IUPAC[5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-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(CCCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1
InChIInChI=1S/C48H44F6O9S2/c1-29(2)43(55)63-28-47(51,52)48(53,54)46(49,50)27-62-32(11-9-21-60-33-19-17-30-23-37(44(56)64-41(30)25-33)35-13-5-7-15-39(35)58-3)12-10-22-61-34-20-18-31-24-38(45(57)65-42(31)26-34)36-14-6-8-16-40(36)59-4/h5-8,13-20,23-26,32H,1,9-12,21-22,27-28H2,2-4H3
InChIKeyATPWQPGWMZFOMH-UHFFFAOYSA-N
MW942.99 g/mol
LogP11.62
Rot. Bonds22

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

[5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (PubChem CID 153454857) has the molecular formula C48H44F6O9S2 and a molecular weight of 942.99 g/mol. Its IUPAC name is [5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
PubChem CID153454857
Molecular FormulaC48H44F6O9S2
Molecular Weight942.99 g/mol
Exact Mass942.23
IUPAC Name[5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-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(CCCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1
InChIInChI=1S/C48H44F6O9S2/c1-29(2)43(55)63-28-47(51,52)48(53,54)46(49,50)27-62-32(11-9-21-60-33-19-17-30-23-37(44(56)64-41(30)25-33)35-13-5-7-15-39(35)58-3)12-10-22-61-34-20-18-31-24-38(45(57)65-42(31)26-34)36-14-6-8-16-40(36)59-4/h5-8,13-20,23-26,32H,1,9-12,21-22,27-28H2,2-4H3
InChIKeyATPWQPGWMZFOMH-UHFFFAOYSA-N
XLogP11.62
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.99
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

4-Methoxybenzyl 4-(3-(benzyloxy)phenylthio)-3-(trifluoromethyl)benzoate
CID 58014089
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-methacryloyloxy-benzoyloxy)-propane-1-sulfonate
CID 86639515
[4,4-difluoro-7-[1-[[2-hydroxy-3-(2-methoxy-4-methylphenyl)-2H-thiochromen-7-yl]oxy]-3-[3-(2-methoxy-4-methylphenyl)-2-oxothiochromen-7-yl]oxypropan-2-yl]oxyheptyl] prop-2-enoate
CID 146412006
[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
[7-[1,7-Bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate
CID 153454732
[7-[1,3-Bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
CID 153454738
[7-[1,5-Bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate
CID 153454747
[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
[7-[1,7-Bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,7-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,4-dihydroxypentyl] 2-methylprop-2-enoate;7-[4-(3-ethenoxy-2-hydroxypropoxy)-7-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxyheptoxy]-3-(4-pentylphenyl)thiochromen-2-one
CID 157302529
2-[4-(4-Diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate
CID 157739139
[3-[[1,1-Difluoro-3-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[1,1-difluoro-3-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate;[3-[[1,1-difluoro-3-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[1,1-difluoro-3-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate;[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
CID 159177926
[7-[1,3-Bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate;[5-[1,3-bis[[3-(2-methoxy-4-pentylphenyl)-2-oxothiochromen-7-yl]oxy]propan-2-yloxy]-2,4-dihydroxypentyl] 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;7-[2-(3-ethenoxy-2-hydroxypropoxy)-3-[2-oxo-3-(4-pentylphenyl)thiochromen-7-yl]oxypropoxy]-3-(4-pentylphenyl)thiochromen-2-one
CID 159317112

Frequently Asked Questions

What is the IUPAC name of [5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate (CID 153454857) is [5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-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-methoxyphenyl)-2-oxothiochromen-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(-c3ccccc3OC)c(=O)sc2c1)CCCOc1ccc2cc(-c3ccccc3OC)c(=O)sc2c1.
What is the InChIKey of [5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
The InChIKey is ATPWQPGWMZFOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F6O9S2/c1-29(2)43(55)63-28-47(51,52)48(53,54)46(49,50)27-62-32(11-9-21-60-33-19-17-30-23-37(44(56)64-41(30)25-33)35-13-5-7-15-39(35)58-3)12-10-22-61-34-20-18-31-24-38(45(57)65-42(31)26-34)36-14-6-8-16-40(36)59-4/h5-8,13-20,23-26,32H,1,9-12,21-22,27-28H2,2-4H3.
What are the key properties of [5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate?
[5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate has a molecular weight of 942.99 g/mol, XLogP of 11.62, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,7-bis[[3-(2-methoxyphenyl)-2-oxothiochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153454857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).