3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol

C30H40F5NO4S — CID 22033278

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol
SMILESCN(CCCCCS(=O)CCCC(F)(F)C(F)(F)F)CCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1
InChIInChI=1S/C30H40F5NO4S/c1-28(22-9-11-23(37)12-10-22)21-40-27-20-24(38)13-14-25(27)26(28)8-6-17-36(2)16-4-3-5-18-41(39)19-7-15-29(31,32)30(33,34)35/h9-14,20,26,37-38H,3-8,15-19,21H2,1-2H3
InChIKeyYOFMJCAEQQWMRK-UHFFFAOYSA-N
MW605.71 g/mol
LogP7.14
Rot. Bonds15

About 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol (PubChem CID 22033278) has the molecular formula C30H40F5NO4S and a molecular weight of 605.71 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol
PubChem CID22033278
Molecular FormulaC30H40F5NO4S
Molecular Weight605.71 g/mol
Exact Mass605.26
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol
SMILESCN(CCCCCS(=O)CCCC(F)(F)C(F)(F)F)CCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1
InChIInChI=1S/C30H40F5NO4S/c1-28(22-9-11-23(37)12-10-22)21-40-27-20-24(38)13-14-25(27)26(28)8-6-17-36(2)16-4-3-5-18-41(39)19-7-15-29(31,32)30(33,34)35/h9-14,20,26,37-38H,3-8,15-19,21H2,1-2H3
InChIKeyYOFMJCAEQQWMRK-UHFFFAOYSA-N
XLogP7.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 57.14
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-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol (CID 22033278) is 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol is CN(CCCCCS(=O)CCCC(F)(F)C(F)(F)F)CCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol?
The InChIKey is YOFMJCAEQQWMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F5NO4S/c1-28(22-9-11-23(37)12-10-22)21-40-27-20-24(38)13-14-25(27)26(28)8-6-17-36(2)16-4-3-5-18-41(39)19-7-15-29(31,32)30(33,34)35/h9-14,20,26,37-38H,3-8,15-19,21H2,1-2H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol has a molecular weight of 605.71 g/mol, XLogP of 7.14, 15 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-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).