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

C35H42F5NO4S — CID 22033119

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol
SMILESCN(CCCCOc1ccc(C2c3ccc(O)cc3OCC2(C)c2ccc(O)cc2)cc1)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C35H42F5NO4S/c1-33(26-9-11-27(42)12-10-26)24-45-31-23-28(43)13-16-30(31)32(33)25-7-14-29(15-8-25)44-20-4-3-18-41(2)19-6-22-46-21-5-17-34(36,37)35(38,39)40/h7-16,23,32,42-43H,3-6,17-22,24H2,1-2H3
InChIKeyKHVRGPZGZMQPPJ-UHFFFAOYSA-N
MW667.78 g/mol
LogP8.77
Rot. Bonds16

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

3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol (PubChem CID 22033119) has the molecular formula C35H42F5NO4S and a molecular weight of 667.78 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol
PubChem CID22033119
Molecular FormulaC35H42F5NO4S
Molecular Weight667.78 g/mol
Exact Mass667.28
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol
SMILESCN(CCCCOc1ccc(C2c3ccc(O)cc3OCC2(C)c2ccc(O)cc2)cc1)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C35H42F5NO4S/c1-33(26-9-11-27(42)12-10-26)24-45-31-23-28(43)13-16-30(31)32(33)25-7-14-29(15-8-25)44-20-4-3-18-41(2)19-6-22-46-21-5-17-34(36,37)35(38,39)40/h7-16,23,32,42-43H,3-6,17-22,24H2,1-2H3
InChIKeyKHVRGPZGZMQPPJ-UHFFFAOYSA-N
XLogP8.77
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol (CID 22033119) is 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol is CN(CCCCOc1ccc(C2c3ccc(O)cc3OCC2(C)c2ccc(O)cc2)cc1)CCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol?
The InChIKey is KHVRGPZGZMQPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F5NO4S/c1-33(26-9-11-27(42)12-10-26)24-45-31-23-28(43)13-16-30(31)32(33)25-7-14-29(15-8-25)44-20-4-3-18-41(2)19-6-22-46-21-5-17-34(36,37)35(38,39)40/h7-16,23,32,42-43H,3-6,17-22,24H2,1-2H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol has a molecular weight of 667.78 g/mol, XLogP of 8.77, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-methyl-4-[4-[4-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]butoxy]phenyl]-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).