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

C32H35F5O6S — CID 20599263

IUPAC4-[4-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OC[C@H](O)COCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H35F5O6S/c1-30(22-5-7-23(38)8-6-22)20-43-28-17-24(39)9-12-27(28)29(30)21-3-10-26(11-4-21)42-19-25(40)18-41-14-16-44-15-2-13-31(33,34)32(35,36)37/h3-12,17,25,29,38-40H,2,13-16,18-20H2,1H3/t25-,29?,30?/m1/s1
InChIKeyKPWOFAHVFNDKBC-WDEPAJCISA-N
MW642.68 g/mol
LogP7.05
Rot. Bonds14

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

4-[4-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (PubChem CID 20599263) has the molecular formula C32H35F5O6S and a molecular weight of 642.68 g/mol. Its IUPAC name is 4-[4-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name4-[4-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
PubChem CID20599263
Molecular FormulaC32H35F5O6S
Molecular Weight642.68 g/mol
Exact Mass642.21
IUPAC Name4-[4-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OC[C@H](O)COCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H35F5O6S/c1-30(22-5-7-23(38)8-6-22)20-43-28-17-24(39)9-12-27(28)29(30)21-3-10-26(11-4-21)42-19-25(40)18-41-14-16-44-15-2-13-31(33,34)32(35,36)37/h3-12,17,25,29,38-40H,2,13-16,18-20H2,1H3/t25-,29?,30?/m1/s1
InChIKeyKPWOFAHVFNDKBC-WDEPAJCISA-N
XLogP7.05
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-hydroxy-3-[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-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (CID 20599263) is 4-[4-[(2R)-2-hydroxy-3-[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-[(2R)-2-hydroxy-3-[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-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1c1ccc(OC[C@H](O)COCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?
The InChIKey is KPWOFAHVFNDKBC-WDEPAJCISA-N. The full InChI is InChI=1S/C32H35F5O6S/c1-30(22-5-7-23(38)8-6-22)20-43-28-17-24(39)9-12-27(28)29(30)21-3-10-26(11-4-21)42-19-25(40)18-41-14-16-44-15-2-13-31(33,34)32(35,36)37/h3-12,17,25,29,38-40H,2,13-16,18-20H2,1H3/t25-,29?,30?/m1/s1.
What are the key properties of 4-[4-[(2R)-2-hydroxy-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propoxy]phenyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?
4-[4-[(2R)-2-hydroxy-3-[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 7.05, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-hydroxy-3-[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 20599263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).