1-(2H-1,3-benzodioxol-5-yl)-2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]ethan-1-one

• ChemBase ID: 214979
• Molecular Formular: C19H15NO5
• Molecular Mass: 337.3261
• Monoisotopic Mass: 337.09502259
• SMILES: C\1(=C\C(=O)c2cc3c(OCO3)cc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H15NO5/c21-15(12-1-2-16-17(6-12)23-9-22-16)8-14-13-7-19-18(24-10-25-19)5-11(13)3-4-20-14/h1-2,5-8,20H,3-4,9-10H2/b14-8-
• InChIKey: NHDRMEAUHLHLNK-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]ethan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]ethanone

Database IDs

• PubChem SID: 164270889
• PubChem CID: 16405637

CALCULATED PROPERTIES

• Acid pKa: 17.352438
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.204632
• LogD (pH = 7.4): 2.2183554
• Log P: 2.2185333
• Molar Refractivity: 90.0448 cm^3
• Polarizability: 34.2927 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds