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

C24H24ClF3N2O4S — CID 22138977

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCN1CCC(O)C1
InChIInChI=1S/C24H24ClF3N2O4S/c25-14-2-4-20(33)18(10-14)21-17-9-13(24(26,27)28)1-3-19(17)29-23(34)22(21)35-12-16(32)6-8-30-7-5-15(31)11-30/h1-4,9-10,15-16,31-33H,5-8,11-12H2,(H,29,34)
InChIKeyXPAZEVQWBJPPID-UHFFFAOYSA-N
MW528.98 g/mol
LogP4.48
Rot. Bonds7

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

4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 22138977) has the molecular formula C24H24ClF3N2O4S and a molecular weight of 528.98 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID22138977
Molecular FormulaC24H24ClF3N2O4S
Molecular Weight528.98 g/mol
Exact Mass528.11
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCN1CCC(O)C1
InChIInChI=1S/C24H24ClF3N2O4S/c25-14-2-4-20(33)18(10-14)21-17-9-13(24(26,27)28)1-3-19(17)29-23(34)22(21)35-12-16(32)6-8-30-7-5-15(31)11-30/h1-4,9-10,15-16,31-33H,5-8,11-12H2,(H,29,34)
InChIKeyXPAZEVQWBJPPID-UHFFFAOYSA-N
XLogP4.48
TPSA96.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 22138977) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCN1CCC(O)C1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is XPAZEVQWBJPPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O4S/c25-14-2-4-20(33)18(10-14)21-17-9-13(24(26,27)28)1-3-19(17)29-23(34)22(21)35-12-16(32)6-8-30-7-5-15(31)11-30/h1-4,9-10,15-16,31-33H,5-8,11-12H2,(H,29,34).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 528.98 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[2-hydroxy-4-(3-hydroxypyrrolidin-1-yl)butyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 22138977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).