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

• ChemBase ID: 215108
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: C\1(=C\C(=O)Cc2ccc(cc2)OC)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: COc1ccc(cc1)CC(=O)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H19NO4/c1-23-16-4-2-13(3-5-16)8-15(22)10-18-17-11-20-19(24-12-25-20)9-14(17)6-7-21-18/h2-5,9-11,21H,6-8,12H2,1H3/b18-10-
• InChIKey: XLMJVOOUQUOYBO-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271018
• PubChem CID: 16405746

CALCULATED PROPERTIES

• Acid pKa: 15.608959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8388605
• LogD (pH = 7.4): 2.847247
• Log P: 2.847355
• Molar Refractivity: 95.197 cm^3
• Polarizability: 36.179607 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds