4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C26H31ClF3N3O3S — CID 11341947

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN(C)CCCN(C)CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C26H31ClF3N3O3S/c1-32(2)10-4-11-33(3)12-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)31-25(24)36/h5-8,13-14,18,34-35H,4,9-12,15H2,1-3H3,(H,31,36)
InChIKeyXLPITCXXVIXFQC-UHFFFAOYSA-N
MW558.07 g/mol
LogP5.30
Rot. Bonds11

About 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11341947) has the molecular formula C26H31ClF3N3O3S and a molecular weight of 558.07 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11341947
Molecular FormulaC26H31ClF3N3O3S
Molecular Weight558.07 g/mol
Exact Mass557.17
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCN(C)CCCN(C)CCC(O)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O
InChIInChI=1S/C26H31ClF3N3O3S/c1-32(2)10-4-11-33(3)12-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)31-25(24)36/h5-8,13-14,18,34-35H,4,9-12,15H2,1-3H3,(H,31,36)
InChIKeyXLPITCXXVIXFQC-UHFFFAOYSA-N
XLogP5.30
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.07
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11341947) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is CN(C)CCCN(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-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is XLPITCXXVIXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O3S/c1-32(2)10-4-11-33(3)12-9-18(34)15-37-24-23(20-14-17(27)6-8-22(20)35)19-13-16(26(28,29)30)5-7-21(19)31-25(24)36/h5-8,13-14,18,34-35H,4,9-12,15H2,1-3H3,(H,31,36).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 558.07 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11341947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).