ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate

C39H55F5O10S — CID 22033148

IUPACethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate
SMILESCCOC(=O)C(CCCC(F)(F)C(F)(F)F)C(CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)OS(C)(=O)=O
InChIInChI=1S/C39H55F5O10S/c1-6-50-36(45)32(14-13-23-38(40,41)39(42,43)44)34(54-55(5,46)47)16-12-10-8-7-9-11-15-33-31-22-21-30(53-27-49-4)24-35(31)51-25-37(33,2)28-17-19-29(20-18-28)52-26-48-3/h17-22,24,32-34H,6-16,23,25-27H2,1-5H3
InChIKeyALBQLJYLBHZZAT-UHFFFAOYSA-N
MW810.92 g/mol
LogP9.10
Rot. Bonds25

About ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate

ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate (PubChem CID 22033148) has the molecular formula C39H55F5O10S and a molecular weight of 810.92 g/mol. Its IUPAC name is ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate.

Molecular Properties

Compound Nameethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate
PubChem CID22033148
Molecular FormulaC39H55F5O10S
Molecular Weight810.92 g/mol
Exact Mass810.34
IUPAC Nameethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate
SMILESCCOC(=O)C(CCCC(F)(F)C(F)(F)F)C(CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)OS(C)(=O)=O
InChIInChI=1S/C39H55F5O10S/c1-6-50-36(45)32(14-13-23-38(40,41)39(42,43)44)34(54-55(5,46)47)16-12-10-8-7-9-11-15-33-31-22-21-30(53-27-49-4)24-35(31)51-25-37(33,2)28-17-19-29(20-18-28)52-26-48-3/h17-22,24,32-34H,6-16,23,25-27H2,1-5H3
InChIKeyALBQLJYLBHZZAT-UHFFFAOYSA-N
XLogP9.10
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The IUPAC name of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate (CID 22033148) is ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate.
What is the SMILES notation for ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The canonical SMILES for ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate is CCOC(=O)C(CCCC(F)(F)C(F)(F)F)C(CCCCCCCCC1c2ccc(OCOC)cc2OCC1(C)c1ccc(OCOC)cc1)OS(C)(=O)=O.
What is the InChIKey of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
The InChIKey is ALBQLJYLBHZZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55F5O10S/c1-6-50-36(45)32(14-13-23-38(40,41)39(42,43)44)34(54-55(5,46)47)16-12-10-8-7-9-11-15-33-31-22-21-30(53-27-49-4)24-35(31)51-25-37(33,2)28-17-19-29(20-18-28)52-26-48-3/h17-22,24,32-34H,6-16,23,25-27H2,1-5H3.
What are the key properties of ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate?
ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate has a molecular weight of 810.92 g/mol, XLogP of 9.10, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]-3-methylsulfonyloxy-2-(4,4,5,5,5-pentafluoropentyl)undecanoate is sourced from PubChem (CID 22033148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).