(2E)-3-(2-chlorophenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

• ChemBase ID: 189955
• Molecular Formular: C21H20ClNO4
• Molecular Mass: 385.8408
• Monoisotopic Mass: 385.10808581
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(Cl)cccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C21H20ClNO4/c1-23-10-9-14-15(11-23)19(25-2)21-20(26-12-27-21)18(14)17(24)8-7-13-5-3-4-6-16(13)22/h3-8H,9-12H2,1-2H3/b8-7+
• InChIKey: ARMPHBNWISJBHT-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164245865
• PubChem CID: 5897257

CALCULATED PROPERTIES

• Acid pKa: 15.904881
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.225261
• LogD (pH = 7.4): 3.9188151
• Log P: 3.9412174
• Molar Refractivity: 105.7642 cm^3
• Polarizability: 40.27567 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