(2E)-3-(3-ethoxy-4-methoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

• ChemBase ID: 190090
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cc(c(cc1)OC)OCC)CCN(C2)C
• Canonical SMILES: CCOc1cc(/C=C/C(=O)c2c3CCN(Cc3c(c3c2OCO3)OC)C)ccc1OC
• InChI: InChI=1S/C24H27NO6/c1-5-29-20-12-15(7-9-19(20)27-3)6-8-18(26)21-16-10-11-25(2)13-17(16)22(28-4)24-23(21)30-14-31-24/h6-9,12H,5,10-11,13-14H2,1-4H3/b8-6+
• InChIKey: QHXBXWGXNHOUKQ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-ethoxy-4-methoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-ethoxy-4-methoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164246000
• PubChem CID: 5915059

CALCULATED PROPERTIES

• Acid pKa: 16.491083
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6626637
• LogD (pH = 7.4): 3.3562348
• Log P: 3.3786383
• Molar Refractivity: 118.6344 cm^3
• Polarizability: 45.283825 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds