4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C25H24ClF3N2O3S — CID 11249477

About 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11249477) has the molecular formula C25H24ClF3N2O3S and a molecular weight of 524.99 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
• PubChem CID: 11249477
• Molecular Formula: C25H24ClF3N2O3S
• Molecular Weight: 524.99 g/mol
• Exact Mass: 524.11
• IUPAC Name: 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
• SMILES: O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCN1CC=CCC1
• InChI: InChI=1S/C25H24ClF3N2O3S/c26-16-5-7-21(33)19(13-16)22-18-12-15(25(27,28)29)4-6-20(18)30-24(34)23(22)35-14-17(32)8-11-31-9-2-1-3-10-31/h1-2,4-7,12-13,17,32-33H,3,8-11,14H2,(H,30,34)
• InChIKey: LCPKUZYDISMIOC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 76.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.99
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?

The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11249477) is 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?

The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CCN1CC=CCC1.

What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?

The InChIKey is LCPKUZYDISMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O3S/c26-16-5-7-21(33)19(13-16)22-18-12-15(25(27,28)29)4-6-20(18)30-24(34)23(22)35-14-17(32)8-11-31-9-2-1-3-10-31/h1-2,4-7,12-13,17,32-33H,3,8-11,14H2,(H,30,34).

What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?

4-(5-chloro-2-hydroxyphenyl)-3-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 524.99 g/mol, XLogP of 5.68, 7 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-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxybutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11249477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).