8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline

C23H18BrNO3S — CID 68877402

IUPAC8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Br)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C23H18BrNO3S/c1-15-14-25-23-20(10-5-11-21(23)24)22(15)16-6-3-7-17(12-16)28-18-8-4-9-19(13-18)29(2,26)27/h3-14H,1-2H3
InChIKeyVLLNTQMNUYPYHX-UHFFFAOYSA-N
MW468.37 g/mol
LogP6.17
Rot. Bonds4

About 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline

8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (PubChem CID 68877402) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.

Molecular Properties

Compound Name8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
PubChem CID68877402
Molecular FormulaC23H18BrNO3S
Molecular Weight468.37 g/mol
Exact Mass467.02
IUPAC Name8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Br)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C23H18BrNO3S/c1-15-14-25-23-20(10-5-11-21(23)24)22(15)16-6-3-7-17(12-16)28-18-8-4-9-19(13-18)29(2,26)27/h3-14H,1-2H3
InChIKeyVLLNTQMNUYPYHX-UHFFFAOYSA-N
XLogP6.17
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The IUPAC name of 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (CID 68877402) is 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.
What is the SMILES notation for 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The canonical SMILES for 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is Cc1cnc2c(Br)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The InChIKey is VLLNTQMNUYPYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c1-15-14-25-23-20(10-5-11-21(23)24)22(15)16-6-3-7-17(12-16)28-18-8-4-9-19(13-18)29(2,26)27/h3-14H,1-2H3.
What are the key properties of 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline has a molecular weight of 468.37 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is sourced from PubChem (CID 68877402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).