ethyl 3-(7-chloro-2H-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase ID: 226255
• Molecular Formular: C21H18ClNO6
• Molecular Mass: 415.82372
• Monoisotopic Mass: 415.08226498
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1cc2c(c(c1)Cl)OCO2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(=O)[nH]c2c(c1O)cccc2)c1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C21H18ClNO6/c1-2-27-17(24)9-13(11-7-14(22)20-16(8-11)28-10-29-20)18-19(25)12-5-3-4-6-15(12)23-21(18)26/h3-8,13H,2,9-10H2,1H3,(H2,23,25,26)
• InChIKey: HDFGZKULBIFXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(7-chloro-2H-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(7-chloro-2H-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)propanoate

Database IDs

• PubChem SID: 164282165
• PubChem CID: 71692214

CALCULATED PROPERTIES

• Acid pKa: 6.587937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9248
• LogD (pH = 7.4): 2.08867
• Log P: 2.9588447
• Molar Refractivity: 107.129 cm^3
• Polarizability: 40.764587 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds