4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one

C18H13ClF3NO3S — CID 11189222

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCCO
InChIInChI=1S/C18H13ClF3NO3S/c19-10-2-4-14(25)12(8-10)15-11-7-9(18(20,21)22)1-3-13(11)23-17(26)16(15)27-6-5-24/h1-4,7-8,24-25H,5-6H2,(H,23,26)
InChIKeyMZLVNQGKVBFGDX-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.66
Rot. Bonds4

About 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11189222) has the molecular formula C18H13ClF3NO3S and a molecular weight of 415.82 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11189222
Molecular FormulaC18H13ClF3NO3S
Molecular Weight415.82 g/mol
Exact Mass415.03
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCCO
InChIInChI=1S/C18H13ClF3NO3S/c19-10-2-4-14(25)12(8-10)15-11-7-9(18(20,21)22)1-3-13(11)23-17(26)16(15)27-6-5-24/h1-4,7-8,24-25H,5-6H2,(H,23,26)
InChIKeyMZLVNQGKVBFGDX-UHFFFAOYSA-N
XLogP4.66
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11189222) is 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCCO.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is MZLVNQGKVBFGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3S/c19-10-2-4-14(25)12(8-10)15-11-7-9(18(20,21)22)1-3-13(11)23-17(26)16(15)27-6-5-24/h1-4,7-8,24-25H,5-6H2,(H,23,26).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 415.82 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyethylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11189222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).