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

C36H43F5O8S — CID 91370209

About 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-1-[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]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol (PubChem CID 91370209) 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]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol
• PubChem CID: 91370209
• Molecular Formula: C36H43F5O8S
• Molecular Weight: 730.79 g/mol
• Exact Mass: 730.26
• IUPAC Name: 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol
• SMILES: COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2c2ccc(OC(OCCSCCCC(F)(F)C(F)(F)F)C(C)O)cc2)cc1
• InChI: InChI=1S/C36H43F5O8S/c1-24(42)33(45-17-19-50-18-5-16-35(37,38)36(39,40)41)49-28-10-6-25(7-11-28)32-30-15-14-29(48-23-44-4)20-31(30)46-21-34(32,2)26-8-12-27(13-9-26)47-22-43-3/h6-15,20,24,32-33,42H,5,16-19,21-23H2,1-4H3
• InChIKey: SMBWIMVZBMLKKD-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.79
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

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]-1-[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]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol (CID 91370209) is 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-1-[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]-1-[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]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2c2ccc(OC(OCCSCCCC(F)(F)C(F)(F)F)C(C)O)cc2)cc1.

What is the InChIKey of 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol?

The InChIKey is SMBWIMVZBMLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F5O8S/c1-24(42)33(45-17-19-50-18-5-16-35(37,38)36(39,40)41)49-28-10-6-25(7-11-28)32-30-15-14-29(48-23-44-4)20-31(30)46-21-34(32,2)26-8-12-27(13-9-26)47-22-43-3/h6-15,20,24,32-33,42H,5,16-19,21-23H2,1-4H3.

What are the key properties of 1-[4-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-1-[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]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol has a molecular weight of 730.79 g/mol, XLogP of 7.95, 19 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]-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol is sourced from PubChem (CID 91370209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).