3-methylbutyl 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetate

• ChemBase ID: 193864
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OCCC(C)C
• Canonical SMILES: CC(CCOC(=O)Cc1c(O)c2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C17H21NO4/c1-11(2)8-9-22-15(19)10-13-16(20)12-6-4-5-7-14(12)18(3)17(13)21/h4-7,11,20H,8-10H2,1-3H3
• InChIKey: WVPZWEYRCLHZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetate
• IUPAC Traditional name: 3-methylbutyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetate

Database IDs

• PubChem SID: 164249774
• PubChem CID: 54676451

CALCULATED PROPERTIES

• Acid pKa: 7.2275953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9763057
• LogD (pH = 7.4): 1.5895741
• Log P: 1.984351
• Molar Refractivity: 84.1022 cm^3
• Polarizability: 32.2682 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds