4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

C25H20F3NO3S — CID 46887888

IUPAC4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCOc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIInChI=1S/C25H20F3NO3S/c1-15-14-29-24-19(8-5-9-20(24)25(26,27)28)23(15)18-7-4-6-16(12-18)17-10-11-21(32-2)22(13-17)33(3,30)31/h4-14H,1-3H3
InChIKeyMKHOYUJKXDXRQG-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.31
Rot. Bonds4

About 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (PubChem CID 46887888) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
PubChem CID46887888
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Name4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCOc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIInChI=1S/C25H20F3NO3S/c1-15-14-29-24-19(8-5-9-20(24)25(26,27)28)23(15)18-7-4-6-16(12-18)17-10-11-21(32-2)22(13-17)33(3,30)31/h4-14H,1-3H3
InChIKeyMKHOYUJKXDXRQG-UHFFFAOYSA-N
XLogP6.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (CID 46887888) is 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is COc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O.
What is the InChIKey of 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The InChIKey is MKHOYUJKXDXRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-15-14-29-24-19(8-5-9-20(24)25(26,27)28)23(15)18-7-4-6-16(12-18)17-10-11-21(32-2)22(13-17)33(3,30)31/h4-14H,1-3H3.
What are the key properties of 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline has a molecular weight of 471.50 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxy-3-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 46887888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).