4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline

C27H24F3NO4S — CID 25099991

IUPAC4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCOCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C27H24F3NO4S/c1-18-17-31-26-23(11-5-12-24(26)27(28,29)30)25(18)19-7-3-8-20(15-19)35-21-9-4-10-22(16-21)36(32,33)14-6-13-34-2/h3-5,7-12,15-17H,6,13-14H2,1-2H3
InChIKeyPLHRETMILCOKED-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.83
Rot. Bonds8

About 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline

4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline (PubChem CID 25099991) has the molecular formula C27H24F3NO4S and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline
PubChem CID25099991
Molecular FormulaC27H24F3NO4S
Molecular Weight515.55 g/mol
Exact Mass515.14
IUPAC Name4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCOCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C27H24F3NO4S/c1-18-17-31-26-23(11-5-12-24(26)27(28,29)30)25(18)19-7-3-8-20(15-19)35-21-9-4-10-22(16-21)36(32,33)14-6-13-34-2/h3-5,7-12,15-17H,6,13-14H2,1-2H3
InChIKeyPLHRETMILCOKED-UHFFFAOYSA-N
XLogP6.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Biarylether alcohol quinoline, 5f
CID 16727105
4-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-8-(Trifluoromethyl)quinoline
CID 25100472
Biarylether alcohol quinoline, 5a
CID 44472981
Biarylether alcohol quinoline, 5c
CID 44472982
3-Benzyl-4-[3-(4-methoxyphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 44472991
3-Methyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100150
3-Benzyl-4-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25100311
8-(3-(Difluoromethoxy)phenyl)-6-((4-(methylsulfonyl)phenoxy)methyl)quinoline
CID 46933994
3-Methyl-4-(3-(2-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline
CID 25099837
4-(3-(3-(Isobutylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099838
4-(3-(3-(Isopentylsulfonyl)phenoxy)phenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 25099839
4-(3-(3-(Methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)quinoline-3-carbonitrile
CID 25099842

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline (CID 25099991) is 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline is COCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The InChIKey is PLHRETMILCOKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-18-17-31-26-23(11-5-12-24(26)27(28,29)30)25(18)19-7-3-8-20(15-19)35-21-9-4-10-22(16-21)36(32,33)14-6-13-34-2/h3-5,7-12,15-17H,6,13-14H2,1-2H3.
What are the key properties of 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline has a molecular weight of 515.55 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-methoxypropylsulfonyl)phenoxy]phenyl]-3-methyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 25099991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).