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

• ChemBase ID: 190450
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO4/c1-14-4-6-15(7-5-14)8-9-18(24)19-16-10-11-23(2)12-17(16)20(25-3)22-21(19)26-13-27-22/h4-9H,10-13H2,1-3H3/b9-8+
• InChIKey: GJNZTNYOBNYMLN-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246360
• PubChem CID: 5913965

CALCULATED PROPERTIES

• Acid pKa: 16.586897
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.134618
• LogD (pH = 7.4): 3.8281906
• Log P: 3.8505943
• Molar Refractivity: 106.0006 cm^3
• Polarizability: 40.15926 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