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

C23H18ClNO3S — CID 25100152

IUPAC8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C23H18ClNO3S/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
InChIKeyPBQUJALWEDBRLW-UHFFFAOYSA-N
MW423.92 g/mol
LogP6.06
Rot. Bonds4

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

8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (PubChem CID 25100152) has the molecular formula C23H18ClNO3S and a molecular weight of 423.92 g/mol. Its IUPAC name is 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.

Molecular Properties

Compound Name8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
PubChem CID25100152
Molecular FormulaC23H18ClNO3S
Molecular Weight423.92 g/mol
Exact Mass423.07
IUPAC Name8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
SMILESCc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C23H18ClNO3S/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
InChIKeyPBQUJALWEDBRLW-UHFFFAOYSA-N
XLogP6.06
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The IUPAC name of 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline (CID 25100152) is 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline.
What is the SMILES notation for 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The canonical SMILES for 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
The InChIKey is PBQUJALWEDBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3S/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-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline?
8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline has a molecular weight of 423.92 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline is sourced from PubChem (CID 25100152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).