1-(2,5-dichlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 190822
• Molecular Formular: C20H19Cl2NO4
• Molecular Mass: 408.27516
• Monoisotopic Mass: 407.06911345
• SMILES: c12C(CC(=O)c3c(ccc(c3)Cl)Cl)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc(Cl)ccc2Cl)C)cc2c1OCO2
• InChI: InChI=1S/C20H19Cl2NO4/c1-23-6-5-11-7-17-19(27-10-26-17)20(25-2)18(11)15(23)9-16(24)13-8-12(21)3-4-14(13)22/h3-4,7-8,15H,5-6,9-10H2,1-2H3
• InChIKey: DPAXTWIRFDWEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(2,5-dichlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164246732
• PubChem CID: 4262696

CALCULATED PROPERTIES

• Acid pKa: 14.739868
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4071052
• LogD (pH = 7.4): 4.132575
• Log P: 4.1571846
• Molar Refractivity: 104.0213 cm^3
• Polarizability: 40.525536 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds