(4Z)-2-(3,4-dimethoxyphenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 230671
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(c(c2)OC)OC)C(=O)c2c1cccc2
• InChI: InChI=1S/C20H19NO5/c1-4-26-12-16-14-7-5-6-8-15(14)19(22)21(20(16)23)13-9-10-17(24-2)18(11-13)25-3/h5-12H,4H2,1-3H3/b16-12-
• InChIKey: OKOZJPGBXRUYLB-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-(3,4-dimethoxyphenyl)-4-(ethoxymethylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-2-(3,4-dimethoxyphenyl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
• Synonyms: 2-(3,4-Dimethoxy-phenyl)-4-ethoxymethylene-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD03651824
• PubChem SID: 164286581
• PubChem CID: 2366516

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7091427
• LogD (pH = 7.4): 2.7091444
• Log P: 2.7091444
• Molar Refractivity: 96.8223 cm^3
• Polarizability: 37.042465 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.793

Product Information

• Purity: 95%