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

• ChemBase ID: 215111
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: c1(oc2c(c1)cccc2)C(=O)/C=C\1/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H15NO4/c22-16(18-8-13-3-1-2-4-17(13)25-18)10-15-14-9-20-19(23-11-24-20)7-12(14)5-6-21-15/h1-4,7-10,21H,5-6,11H2/b15-10-
• InChIKey: BYIYRKYFVUWEHX-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271021
• PubChem CID: 16405749

CALCULATED PROPERTIES

• Acid pKa: 15.447233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6717896
• LogD (pH = 7.4): 2.674391
• Log P: 2.6744244
• Molar Refractivity: 92.9965 cm^3
• Polarizability: 36.185616 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds