6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline

C26H22F3NOS — CID 10288390

IUPAC6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline
SMILESCC(C)c1cc(-c2cccc(OCc3cccc(SC(F)(F)F)c3)c2)c2ncccc2c1
InChIInChI=1S/C26H22F3NOS/c1-17(2)21-13-20-8-5-11-30-25(20)24(15-21)19-7-4-9-22(14-19)31-16-18-6-3-10-23(12-18)32-26(27,28)29/h3-15,17H,16H2,1-2H3
InChIKeyPQMZBWXEDBATHS-UHFFFAOYSA-N
MW453.53 g/mol
LogP8.22
Rot. Bonds6

About 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline

6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline (PubChem CID 10288390) has the molecular formula C26H22F3NOS and a molecular weight of 453.53 g/mol. Its IUPAC name is 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline.

Molecular Properties

Compound Name6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline
PubChem CID10288390
Molecular FormulaC26H22F3NOS
Molecular Weight453.53 g/mol
Exact Mass453.14
IUPAC Name6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline
SMILESCC(C)c1cc(-c2cccc(OCc3cccc(SC(F)(F)F)c3)c2)c2ncccc2c1
InChIInChI=1S/C26H22F3NOS/c1-17(2)21-13-20-8-5-11-30-25(20)24(15-21)19-7-4-9-22(14-19)31-16-18-6-3-10-23(12-18)32-26(27,28)29/h3-15,17H,16H2,1-2H3
InChIKeyPQMZBWXEDBATHS-UHFFFAOYSA-N
XLogP8.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline?
The IUPAC name of 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline (CID 10288390) is 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline.
What is the SMILES notation for 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline?
The canonical SMILES for 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline is CC(C)c1cc(-c2cccc(OCc3cccc(SC(F)(F)F)c3)c2)c2ncccc2c1.
What is the InChIKey of 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline?
The InChIKey is PQMZBWXEDBATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NOS/c1-17(2)21-13-20-8-5-11-30-25(20)24(15-21)19-7-4-9-22(14-19)31-16-18-6-3-10-23(12-18)32-26(27,28)29/h3-15,17H,16H2,1-2H3.
What are the key properties of 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline?
6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline has a molecular weight of 453.53 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-8-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]quinoline is sourced from PubChem (CID 10288390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).