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

C19H15ClF3NO3S — CID 11475908

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCCCO
InChIInChI=1S/C19H15ClF3NO3S/c20-11-3-5-15(26)13(9-11)16-12-8-10(19(21,22)23)2-4-14(12)24-18(27)17(16)28-7-1-6-25/h2-5,8-9,25-26H,1,6-7H2,(H,24,27)
InChIKeyDZEGTIULGLYTAR-UHFFFAOYSA-N
MW429.85 g/mol
LogP5.05
Rot. Bonds5

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

4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11475908) has the molecular formula C19H15ClF3NO3S and a molecular weight of 429.85 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11475908
Molecular FormulaC19H15ClF3NO3S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCCCO
InChIInChI=1S/C19H15ClF3NO3S/c20-11-3-5-15(26)13(9-11)16-12-8-10(19(21,22)23)2-4-14(12)24-18(27)17(16)28-7-1-6-25/h2-5,8-9,25-26H,1,6-7H2,(H,24,27)
InChIKeyDZEGTIULGLYTAR-UHFFFAOYSA-N
XLogP5.05
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.85
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11475908) is 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCCCO.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is DZEGTIULGLYTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO3S/c20-11-3-5-15(26)13(9-11)16-12-8-10(19(21,22)23)2-4-14(12)24-18(27)17(16)28-7-1-6-25/h2-5,8-9,25-26H,1,6-7H2,(H,24,27).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 429.85 g/mol, XLogP of 5.05, 5 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-(3-hydroxypropylsulfanyl)-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11475908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).