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

• ChemBase ID: 195199
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C24H27NO5/c1-4-28-19-9-6-16(7-10-19)5-8-18(26)14-20-22-17(11-12-25(20)2)13-21-23(24(22)27-3)30-15-29-21/h5-10,13,20H,4,11-12,14-15H2,1-3H3/b8-5+
• InChIKey: QIOZSWGHSBEEKO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251109
• PubChem CID: 5904541

CALCULATED PROPERTIES

• Acid pKa: 18.372147
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6343946
• LogD (pH = 7.4): 3.9546416
• Log P: 4.0830507
• Molar Refractivity: 115.7737 cm^3
• Polarizability: 44.614574 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds