4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline

C23H17ClFNO4S — CID 68878270

IUPAC4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline
SMILESCOc1cccc2c(-c3cc(Oc4cc(Cl)cc(S(C)(=O)=O)c4)ccc3F)ccnc12
InChIInChI=1S/C23H17ClFNO4S/c1-29-22-5-3-4-19-18(8-9-26-23(19)22)20-13-15(6-7-21(20)25)30-16-10-14(24)11-17(12-16)31(2,27)28/h3-13H,1-2H3
InChIKeyXXNAGBHCVSWECB-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.90
Rot. Bonds5

About 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline

4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline (PubChem CID 68878270) has the molecular formula C23H17ClFNO4S and a molecular weight of 457.91 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline.

Molecular Properties

Compound Name4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline
PubChem CID68878270
Molecular FormulaC23H17ClFNO4S
Molecular Weight457.91 g/mol
Exact Mass457.06
IUPAC Name4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline
SMILESCOc1cccc2c(-c3cc(Oc4cc(Cl)cc(S(C)(=O)=O)c4)ccc3F)ccnc12
InChIInChI=1S/C23H17ClFNO4S/c1-29-22-5-3-4-19-18(8-9-26-23(19)22)20-13-15(6-7-21(20)25)30-16-10-14(24)11-17(12-16)31(2,27)28/h3-13H,1-2H3
InChIKeyXXNAGBHCVSWECB-UHFFFAOYSA-N
XLogP5.90
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline?
The IUPAC name of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline (CID 68878270) is 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline.
What is the SMILES notation for 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline?
The canonical SMILES for 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline is COc1cccc2c(-c3cc(Oc4cc(Cl)cc(S(C)(=O)=O)c4)ccc3F)ccnc12.
What is the InChIKey of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline?
The InChIKey is XXNAGBHCVSWECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO4S/c1-29-22-5-3-4-19-18(8-9-26-23(19)22)20-13-15(6-7-21(20)25)30-16-10-14(24)11-17(12-16)31(2,27)28/h3-13H,1-2H3.
What are the key properties of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline?
4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline has a molecular weight of 457.91 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline is sourced from PubChem (CID 68878270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).