1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol

C36H43F5O8S — CID 22033042

IUPAC1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2c2ccc(OCC(O)COCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F5O8S/c1-34(26-7-11-29(12-8-26)48-23-43-2)22-47-32-19-30(49-24-44-3)13-14-31(32)33(34)25-5-9-28(10-6-25)46-21-27(42)20-45-16-18-50-17-4-15-35(37,38)36(39,40)41/h5-14,19,27,33,42H,4,15-18,20-24H2,1-3H3
InChIKeyGVIVUAYWAFRBIZ-UHFFFAOYSA-N
MW730.79 g/mol
LogP7.60
Rot. Bonds20

About 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol

1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol (PubChem CID 22033042) has the molecular formula C36H43F5O8S and a molecular weight of 730.79 g/mol. Its IUPAC name is 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol
PubChem CID22033042
Molecular FormulaC36H43F5O8S
Molecular Weight730.79 g/mol
Exact Mass730.26
IUPAC Name1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol
SMILESCOCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2c2ccc(OCC(O)COCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F5O8S/c1-34(26-7-11-29(12-8-26)48-23-43-2)22-47-32-19-30(49-24-44-3)13-14-31(32)33(34)25-5-9-28(10-6-25)46-21-27(42)20-45-16-18-50-17-4-15-35(37,38)36(39,40)41/h5-14,19,27,33,42H,4,15-18,20-24H2,1-3H3
InChIKeyGVIVUAYWAFRBIZ-UHFFFAOYSA-N
XLogP7.60
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.79
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol?
The IUPAC name of 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol (CID 22033042) is 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol.
What is the SMILES notation for 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol?
The canonical SMILES for 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2c2ccc(OCC(O)COCCSCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol?
The InChIKey is GVIVUAYWAFRBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F5O8S/c1-34(26-7-11-29(12-8-26)48-23-43-2)22-47-32-19-30(49-24-44-3)13-14-31(32)33(34)25-5-9-28(10-6-25)46-21-27(42)20-45-16-18-50-17-4-15-35(37,38)36(39,40)41/h5-14,19,27,33,42H,4,15-18,20-24H2,1-3H3.
What are the key properties of 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol?
1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol has a molecular weight of 730.79 g/mol, XLogP of 7.60, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol is sourced from PubChem (CID 22033042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).