(4Z)-2-(2H-1,3-benzodioxol-5-ylmethyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 230668
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2c1cccc2
• InChI: InChI=1S/C20H17NO5/c1-2-24-11-16-14-5-3-4-6-15(14)19(22)21(20(16)23)10-13-7-8-17-18(9-13)26-12-25-17/h3-9,11H,2,10,12H2,1H3/b16-11-
• InChIKey: AAFAMFFTTABGPZ-WJDWOHSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-(2H-1,3-benzodioxol-5-ylmethyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-2-(2H-1,3-benzodioxol-5-ylmethyl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
• Synonyms: 2-Benzo[1,3]dioxol-5-ylmethyl-4-ethoxymethylene-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD03656263
• PubChem SID: 164286578
• PubChem CID: 2386888

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7142348
• LogD (pH = 7.4): 2.7142348
• Log P: 2.7142348
• Molar Refractivity: 94.4978 cm^3
• Polarizability: 36.143322 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.706

Product Information

• Purity: 95%