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

• ChemBase ID: 227710
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(C(=O)CC(N1)c1c(cc(c(c1)OC)OC)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)c2c(N1)cc1c(c2)OCO1)OC
• InChI: InChI=1S/C19H19NO6/c1-22-15-8-17(24-3)16(23-2)5-11(15)12-6-14(21)10-4-18-19(26-9-25-18)7-13(10)20-12/h4-5,7-8,12,20H,6,9H2,1-3H3
• InChIKey: UEKOPABFBWBDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283620
• PubChem CID: 71754833

CALCULATED PROPERTIES

• Acid pKa: 11.500061
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5263546
• LogD (pH = 7.4): 2.5264404
• Log P: 2.526473
• Molar Refractivity: 94.2342 cm^3
• Polarizability: 35.9764 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds