3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol

C29H28F3NO3S — CID 10186614

IUPAC3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(SCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H28F3NO3S/c30-29(31,32)27-24-13-10-22(35)18-25(24)36-28(26(27)19-4-8-21(34)9-5-19)20-6-11-23(12-7-20)37-17-16-33-14-2-1-3-15-33/h4-13,18,28,34-35H,1-3,14-17H2
InChIKeyONOUAXVEZHQYIJ-UHFFFAOYSA-N
MW527.61 g/mol
LogP7.28
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol

3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol (PubChem CID 10186614) has the molecular formula C29H28F3NO3S and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
PubChem CID10186614
Molecular FormulaC29H28F3NO3S
Molecular Weight527.61 g/mol
Exact Mass527.17
IUPAC Name3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
SMILESOc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(SCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H28F3NO3S/c30-29(31,32)27-24-13-10-22(35)18-25(24)36-28(26(27)19-4-8-21(34)9-5-19)20-6-11-23(12-7-20)37-17-16-33-14-2-1-3-15-33/h4-13,18,28,34-35H,1-3,14-17H2
InChIKeyONOUAXVEZHQYIJ-UHFFFAOYSA-N
XLogP7.28
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol (CID 10186614) is 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol is Oc1ccc(C2=C(C(F)(F)F)c3ccc(O)cc3OC2c2ccc(SCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
The InChIKey is ONOUAXVEZHQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO3S/c30-29(31,32)27-24-13-10-22(35)18-25(24)36-28(26(27)19-4-8-21(34)9-5-19)20-6-11-23(12-7-20)37-17-16-33-14-2-1-3-15-33/h4-13,18,28,34-35H,1-3,14-17H2.
What are the key properties of 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol?
3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol has a molecular weight of 527.61 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol is sourced from PubChem (CID 10186614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).