7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene

C36H43F5O6S2 — CID 22033190

IUPAC7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene
SMILESCOCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2CCCOc2ccc(OCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F5O6S2/c1-34(26-7-9-29(10-8-26)46-24-42-2)23-49-33-22-30(47-25-43-3)15-16-31(33)32(34)6-4-18-44-27-11-13-28(14-12-27)45-19-21-48-20-5-17-35(37,38)36(39,40)41/h7-16,22,32H,4-6,17-21,23-25H2,1-3H3
InChIKeyCORDDDMILURHII-UHFFFAOYSA-N
MW730.86 g/mol
LogP9.75
Rot. Bonds20

About 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene

7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene (PubChem CID 22033190) has the molecular formula C36H43F5O6S2 and a molecular weight of 730.86 g/mol. Its IUPAC name is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene.

Molecular Properties

Compound Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene
PubChem CID22033190
Molecular FormulaC36H43F5O6S2
Molecular Weight730.86 g/mol
Exact Mass730.24
IUPAC Name7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene
SMILESCOCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2CCCOc2ccc(OCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F5O6S2/c1-34(26-7-9-29(10-8-26)46-24-42-2)23-49-33-22-30(47-25-43-3)15-16-31(33)32(34)6-4-18-44-27-11-13-28(14-12-27)45-19-21-48-20-5-17-35(37,38)36(39,40)41/h7-16,22,32H,4-6,17-21,23-25H2,1-3H3
InChIKeyCORDDDMILURHII-UHFFFAOYSA-N
XLogP9.75
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene?
The IUPAC name of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene (CID 22033190) is 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene.
What is the SMILES notation for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene?
The canonical SMILES for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene is COCOc1ccc(C2(C)CSc3cc(OCOC)ccc3C2CCCOc2ccc(OCCSCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene?
The InChIKey is CORDDDMILURHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F5O6S2/c1-34(26-7-9-29(10-8-26)46-24-42-2)23-49-33-22-30(47-25-43-3)15-16-31(33)32(34)6-4-18-44-27-11-13-28(14-12-27)45-19-21-48-20-5-17-35(37,38)36(39,40)41/h7-16,22,32H,4-6,17-21,23-25H2,1-3H3.
What are the key properties of 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene?
7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene has a molecular weight of 730.86 g/mol, XLogP of 9.75, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-4-[3-[4-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]phenoxy]propyl]-2,4-dihydrothiochromene is sourced from PubChem (CID 22033190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).