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

C22H13ClF3NO3S — CID 11294207

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1Sc1ccc(O)cc1
InChIInChI=1S/C22H13ClF3NO3S/c23-12-2-8-18(29)16(10-12)19-15-9-11(22(24,25)26)1-7-17(15)27-21(30)20(19)31-14-5-3-13(28)4-6-14/h1-10,28-29H,(H,27,30)
InChIKeyGCFLSBGNSLBUAR-UHFFFAOYSA-N
MW463.86 g/mol
LogP6.43
Rot. Bonds3

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

4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11294207) has the molecular formula C22H13ClF3NO3S and a molecular weight of 463.86 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11294207
Molecular FormulaC22H13ClF3NO3S
Molecular Weight463.86 g/mol
Exact Mass463.03
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1Sc1ccc(O)cc1
InChIInChI=1S/C22H13ClF3NO3S/c23-12-2-8-18(29)16(10-12)19-15-9-11(22(24,25)26)1-7-17(15)27-21(30)20(19)31-14-5-3-13(28)4-6-14/h1-10,28-29H,(H,27,30)
InChIKeyGCFLSBGNSLBUAR-UHFFFAOYSA-N
XLogP6.43
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.86
LogP ≤ 56.43
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-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11294207) is 4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1Sc1ccc(O)cc1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is GCFLSBGNSLBUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3NO3S/c23-12-2-8-18(29)16(10-12)19-15-9-11(22(24,25)26)1-7-17(15)27-21(30)20(19)31-14-5-3-13(28)4-6-14/h1-10,28-29H,(H,27,30).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 463.86 g/mol, XLogP of 6.43, 3 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-(4-hydroxyphenyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11294207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).