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

• ChemBase ID: 215661
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C\1(=C\C(=O)Cc2c(cc(cc2)OC)OC)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H21NO5/c1-24-16-4-3-14(19(10-16)25-2)7-15(23)9-18-17-11-21-20(26-12-27-21)8-13(17)5-6-22-18/h3-4,8-11,22H,5-7,12H2,1-2H3/b18-9-
• InChIKey: IRQYHEHKFYPJFS-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271571
• PubChem CID: 16406227

CALCULATED PROPERTIES

• Acid pKa: 14.9061775
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6812074
• LogD (pH = 7.4): 2.689576
• Log P: 2.6896837
• Molar Refractivity: 101.6602 cm^3
• Polarizability: 38.70697 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds