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

• ChemBase ID: 226507
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12c(C(=O)CC(N1)c1cc(c(c(c1)OC)OC)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(N1)cc1c(c2)OCO1
• InChI: InChI=1S/C19H19NO6/c1-22-17-4-10(5-18(23-2)19(17)24-3)12-7-14(21)11-6-15-16(26-9-25-15)8-13(11)20-12/h4-6,8,12,20H,7,9H2,1-3H3
• InChIKey: DHAJGKUFEDTMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282417
• PubChem CID: 71753672

CALCULATED PROPERTIES

• Acid pKa: 11.500301
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5263274
• LogD (pH = 7.4): 2.5264404
• Log P: 2.526473
• Molar Refractivity: 94.2342 cm^3
• Polarizability: 35.978516 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