4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C25H28ClF3N2O3S — CID 22138982

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(C)CN(C)CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C25H28ClF3N2O3S/c1-14(2)12-31(3)9-8-17(32)13-35-23-22(19-11-16(26)5-7-21(19)33)18-10-15(25(27,28)29)4-6-20(18)30-24(23)34/h4-7,10-11,14,17,32-33H,8-9,12-13H2,1-3H3,(H,30,34)
InChIKeyOYCPUSVRZDRHRH-UHFFFAOYSA-N
MW529.02 g/mol
LogP6.00
Rot. Bonds9

About 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 22138982) has the molecular formula C25H28ClF3N2O3S and a molecular weight of 529.02 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID22138982
Molecular FormulaC25H28ClF3N2O3S
Molecular Weight529.02 g/mol
Exact Mass528.15
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCC(C)CN(C)CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C25H28ClF3N2O3S/c1-14(2)12-31(3)9-8-17(32)13-35-23-22(19-11-16(26)5-7-21(19)33)18-10-15(25(27,28)29)4-6-20(18)30-24(23)34/h4-7,10-11,14,17,32-33H,8-9,12-13H2,1-3H3,(H,30,34)
InChIKeyOYCPUSVRZDRHRH-UHFFFAOYSA-N
XLogP6.00
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 22138982) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CC(C)CN(C)CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is OYCPUSVRZDRHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N2O3S/c1-14(2)12-31(3)9-8-17(32)13-35-23-22(19-11-16(26)5-7-21(19)33)18-10-15(25(27,28)29)4-6-20(18)30-24(23)34/h4-7,10-11,14,17,32-33H,8-9,12-13H2,1-3H3,(H,30,34).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 529.02 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-[methyl(2-methylpropyl)amino]butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 22138982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).