3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol

C31H35F5O5S — CID 22033357

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCc1ccc(CCCCS(=O)CCCC(F)(F)C(F)(F)F)o1
InChIInChI=1S/C31H35F5O5S/c1-29(21-6-8-22(37)9-7-21)20-40-28-19-23(38)10-14-26(28)27(29)15-13-25-12-11-24(41-25)5-2-3-17-42(39)18-4-16-30(32,33)31(34,35)36/h6-12,14,19,27,37-38H,2-5,13,15-18,20H2,1H3
InChIKeyLRBQGKJMFBAMDA-UHFFFAOYSA-N
MW614.67 g/mol
LogP7.81
Rot. Bonds13

About 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol (PubChem CID 22033357) has the molecular formula C31H35F5O5S and a molecular weight of 614.67 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol
PubChem CID22033357
Molecular FormulaC31H35F5O5S
Molecular Weight614.67 g/mol
Exact Mass614.21
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol
SMILESCC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCc1ccc(CCCCS(=O)CCCC(F)(F)C(F)(F)F)o1
InChIInChI=1S/C31H35F5O5S/c1-29(21-6-8-22(37)9-7-21)20-40-28-19-23(38)10-14-26(28)27(29)15-13-25-12-11-24(41-25)5-2-3-17-42(39)18-4-16-30(32,33)31(34,35)36/h6-12,14,19,27,37-38H,2-5,13,15-18,20H2,1H3
InChIKeyLRBQGKJMFBAMDA-UHFFFAOYSA-N
XLogP7.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol (CID 22033357) is 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCc1ccc(CCCCS(=O)CCCC(F)(F)C(F)(F)F)o1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol?
The InChIKey is LRBQGKJMFBAMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5O5S/c1-29(21-6-8-22(37)9-7-21)20-40-28-19-23(38)10-14-26(28)27(29)15-13-25-12-11-24(41-25)5-2-3-17-42(39)18-4-16-30(32,33)31(34,35)36/h6-12,14,19,27,37-38H,2-5,13,15-18,20H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol has a molecular weight of 614.67 g/mol, XLogP of 7.81, 13 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-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]furan-2-yl]ethyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).