3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol

C33H37F5O4S — CID 22033080

About 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol (PubChem CID 22033080) has the molecular formula C33H37F5O4S and a molecular weight of 624.71 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol
• PubChem CID: 22033080
• Molecular Formula: C33H37F5O4S
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.23
• IUPAC Name: 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCOc1ccc(CCCSCCCC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C33H37F5O4S/c1-31(24-9-11-25(39)12-10-24)22-42-30-21-26(40)13-16-28(30)29(31)6-2-18-41-27-14-7-23(8-15-27)5-3-19-43-20-4-17-32(34,35)33(36,37)38/h7-16,21,29,39-40H,2-6,17-20,22H2,1H3
• InChIKey: ISAIULLJMCNNJZ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?

The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol (CID 22033080) is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol.

What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?

The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCOc1ccc(CCCSCCCC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?

The InChIKey is ISAIULLJMCNNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5O4S/c1-31(24-9-11-25(39)12-10-24)22-42-30-21-26(40)13-16-28(30)29(31)6-2-18-41-27-14-7-23(8-15-27)5-3-19-43-20-4-17-32(34,35)33(36,37)38/h7-16,21,29,39-40H,2-6,17-20,22H2,1H3.

What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol?

3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol has a molecular weight of 624.71 g/mol, XLogP of 9.03, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[4-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]phenoxy]propyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).