8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline

C25H20ClNOS — CID 6301238

IUPAC8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline
SMILESCSc1ccc(/C=C/c2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C25H20ClNOS/c1-29-23-15-8-18(9-16-23)7-13-22-14-10-20-3-2-4-24(25(20)27-22)28-17-19-5-11-21(26)12-6-19/h2-16H,17H2,1H3/b13-7+
InChIKeyYWHFWVYYKHMPEV-NTUHNPAUSA-N
MW417.96 g/mol
LogP7.36
Rot. Bonds6

About 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline

8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline (PubChem CID 6301238) has the molecular formula C25H20ClNOS and a molecular weight of 417.96 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline
PubChem CID6301238
Molecular FormulaC25H20ClNOS
Molecular Weight417.96 g/mol
Exact Mass417.10
IUPAC Name8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline
SMILESCSc1ccc(/C=C/c2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C25H20ClNOS/c1-29-23-15-8-18(9-16-23)7-13-22-14-10-20-3-2-4-24(25(20)27-22)28-17-19-5-11-21(26)12-6-19/h2-16H,17H2,1H3/b13-7+
InChIKeyYWHFWVYYKHMPEV-NTUHNPAUSA-N
XLogP7.36
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline?
The IUPAC name of 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline (CID 6301238) is 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline.
What is the SMILES notation for 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline?
The canonical SMILES for 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline is CSc1ccc(/C=C/c2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline?
The InChIKey is YWHFWVYYKHMPEV-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H20ClNOS/c1-29-23-15-8-18(9-16-23)7-13-22-14-10-20-3-2-4-24(25(20)27-22)28-17-19-5-11-21(26)12-6-19/h2-16H,17H2,1H3/b13-7+.
What are the key properties of 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline?
8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline has a molecular weight of 417.96 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methoxy]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinoline is sourced from PubChem (CID 6301238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).