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

• ChemBase ID: 227918
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: c12c(C(=O)CC(N1)c1cc(c(cc1)OC)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(N1)cc1c(c2)OCO1
• InChI: InChI=1S/C18H17NO5/c1-21-15-4-3-10(5-16(15)22-2)12-7-14(20)11-6-17-18(24-9-23-17)8-13(11)19-12/h3-6,8,12,19H,7,9H2,1-2H3
• InChIKey: QTKGDVNPJPWSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283828
• PubChem CID: 71755037

CALCULATED PROPERTIES

• Acid pKa: 11.500311
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6839974
• LogD (pH = 7.4): 2.6841116
• Log P: 2.6841443
• Molar Refractivity: 87.771 cm^3
• Polarizability: 33.43611 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds