Metabolite 5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
- Name
- 5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
- Description
- Not Available
- Structure
Structure for 5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
- Synonyms
- Not Available
- UNII
- JHU565H22V
- CAS number
- Not Available
- Weight
- Average: 372.81
Monoisotopic: 372.0876847 - Chemical Formula
- C19H17ClN2O4
- InChI Key
- HBMNTNTZJMZXKP-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H17ClN2O4/c1-3-22(11-7-9-12(23)10-8-11)19(26)16-17(24)15-13(20)5-4-6-14(15)21(2)18(16)25/h4-10,23-24H,3H2,1-2H3
- IUPAC Name
- 5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
- SMILES
- [H]OC1=C(C(=O)N(C2=C([H])C([H])=C(O)C([H])=C2[H])C([H])([H])C([H])([H])[H])C(=O)N(C2=C1C(Cl)=C([H])C([H])=C2[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.01244 predictedDeepCCS 1.0 (2019) [M+H]+ 183.66563 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.8225 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0167 mg/mL ALOGPS logP 2.92 ALOGPS logP 2.25 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 4.88 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.08 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 99.29 m3·mol-1 Chemaxon Polarizability 36.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon