N-(4-{2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]acetyl}phenyl)acetamide

• ChemBase ID: 215443
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: C\1(=C\C(=O)c2ccc(NC(=O)C)cc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H18N2O4/c1-12(23)22-15-4-2-13(3-5-15)18(24)10-17-16-9-20-19(25-11-26-20)8-14(16)6-7-21-17/h2-5,8-10,21H,6-7,11H2,1H3,(H,22,23)/b17-10-
• InChIKey: HEVRWKUAYCTKCY-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]acetyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]acetyl}phenyl)acetamide

Database IDs

• PubChem SID: 164271353
• PubChem CID: 16406030

CALCULATED PROPERTIES

• Acid pKa: 13.789903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8188375
• LogD (pH = 7.4): 1.8328288
• Log P: 1.8330102
• Molar Refractivity: 99.1409 cm^3
• Polarizability: 36.689957 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds