4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

C32H35F5O6S — CID 91410273

About 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (PubChem CID 91410273) has the molecular formula C32H35F5O6S and a molecular weight of 642.68 g/mol. Its IUPAC name is 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

Molecular Properties

• Compound Name: 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
• PubChem CID: 91410273
• Molecular Formula: C32H35F5O6S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.21
• IUPAC Name: 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
• SMILES: CC(O)C(OCCSCCCC(F)(F)C(F)(F)F)Oc1ccc(C2c3ccc(O)cc3OCC2(C)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C32H35F5O6S/c1-20(38)29(41-15-17-44-16-3-14-31(33,34)32(35,36)37)43-25-11-4-21(5-12-25)28-26-13-10-24(40)18-27(26)42-19-30(28,2)22-6-8-23(39)9-7-22/h4-13,18,20,28-29,38-40H,3,14-17,19H2,1-2H3
• InChIKey: DLNAGOPYMXJAMN-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The IUPAC name of 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (CID 91410273) is 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

What is the SMILES notation for 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The canonical SMILES for 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is CC(O)C(OCCSCCCC(F)(F)C(F)(F)F)Oc1ccc(C2c3ccc(O)cc3OCC2(C)c2ccc(O)cc2)cc1.

What is the InChIKey of 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The InChIKey is DLNAGOPYMXJAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5O6S/c1-20(38)29(41-15-17-44-16-3-14-31(33,34)32(35,36)37)43-25-11-4-21(5-12-25)28-26-13-10-24(40)18-27(26)42-19-30(28,2)22-6-8-23(39)9-7-22/h4-13,18,20,28-29,38-40H,3,14-17,19H2,1-2H3.

What are the key properties of 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol has a molecular weight of 642.68 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-hydroxy-1-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 91410273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).