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

• ChemBase ID: 230712
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)Cc1ccccc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(Cc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C19H17NO3/c1-2-23-13-17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b17-13-
• InChIKey: LJYCJDJVXUPFFP-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03658055
• PubChem SID: 164286622
• PubChem CID: 2339360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0910015
• LogD (pH = 7.4): 3.0910015
• Log P: 3.0910015
• Molar Refractivity: 88.7309 cm^3
• Polarizability: 33.657017 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.141

Product Information

• Purity: 95%