(2E)-3-(2,4-dichlorophenyl)-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: 190636
• Molecular Formular: C21H19Cl2NO4
• Molecular Mass: 420.28586
• Monoisotopic Mass: 419.06911345
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(cc(cc1)Cl)Cl)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H19Cl2NO4/c1-24-8-7-14-15(10-24)19(26-2)21-20(27-11-28-21)18(14)17(25)6-4-12-3-5-13(22)9-16(12)23/h3-6,9H,7-8,10-11H2,1-2H3/b6-4+
• InChIKey: WKIWFIUKOZTKIW-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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: 164246546
• PubChem CID: 5796359

CALCULATED PROPERTIES

• Acid pKa: 15.861216
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8293056
• LogD (pH = 7.4): 4.5228596
• Log P: 4.5452623
• Molar Refractivity: 110.569 cm^3
• Polarizability: 42.17535 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