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

• ChemBase ID: 227253
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: c12c(C(=O)CC(N1)c1c(c(OC)ccc1)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1c(OC)cccc1C1CC(=O)c2c(N1)cc1c(c2)OCO1
• InChI: InChI=1S/C18H17NO5/c1-21-15-5-3-4-10(18(15)22-2)12-7-14(20)11-6-16-17(24-9-23-16)8-13(11)19-12/h3-6,8,12,19H,7,9H2,1-2H3
• InChIKey: PZGBKVUXUZQLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283163
• PubChem CID: 71754384

CALCULATED PROPERTIES

• Acid pKa: 11.500045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6840258
• LogD (pH = 7.4): 2.6841116
• Log P: 2.6841443
• Molar Refractivity: 87.771 cm^3
• Polarizability: 33.436363 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