6-(2-methoxyphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one

• ChemBase ID: 226728
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c12c(C(=O)CC(N1)c1c(OC)cccc1)cc1c(c2)OCO1
• Canonical SMILES: COc1ccccc1C1CC(=O)c2c(N1)cc1c(c2)OCO1
• InChI: InChI=1S/C17H15NO4/c1-20-15-5-3-2-4-10(15)12-7-14(19)11-6-16-17(22-9-21-16)8-13(11)18-12/h2-6,8,12,18H,7,9H2,1H3
• InChIKey: ULARJGUFNNERQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one
• IUPAC Traditional name: 6-(2-methoxyphenyl)-2H,5H,6H,7H-[1,3]dioxolo[4,5-g]quinolin-8-one

Database IDs

• PubChem SID: 164282638
• PubChem CID: 71753882

CALCULATED PROPERTIES

• Acid pKa: 11.500063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.841696
• LogD (pH = 7.4): 2.8417828
• Log P: 2.8418157
• Molar Refractivity: 81.3078 cm^3
• Polarizability: 30.899267 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds