(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)prop-2-en-1-one

• ChemBase ID: 224785
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: N1(C(=O)/C=C/c2cc3c(OCO3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h1-8,11H,9-10,12-13H2/b8-6+
• InChIKey: PVKRITUAFNEFSC-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164280695
• PubChem CID: 883196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1640604
• LogD (pH = 7.4): 3.1640904
• Log P: 3.1640909
• Molar Refractivity: 88.3646 cm^3
• Polarizability: 33.737896 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds