(3E)-4-(4-methoxy-2,3,6-trimethylphenyl)-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: 187922
• Molecular Formular: C26H31NO5
• Molecular Mass: 437.52804
• Monoisotopic Mass: 437.2202231
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/c1c(c(c(cc1C)OC)C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C26H31NO5/c1-15-11-22(29-5)17(3)16(2)20(15)8-7-19(28)13-21-24-18(9-10-27(21)4)12-23-25(26(24)30-6)32-14-31-23/h7-8,11-12,21H,9-10,13-14H2,1-6H3/b8-7+
• InChIKey: OXULUIQMTVJPRG-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-methoxy-2,3,6-trimethylphenyl)-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-methoxy-2,3,6-trimethylphenyl)-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: 164243832
• PubChem CID: 5905188

CALCULATED PROPERTIES

• Acid pKa: 18.362915
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8063495
• LogD (pH = 7.4): 5.1349883
• Log P: 5.2665067
• Molar Refractivity: 126.1487 cm^3
• Polarizability: 48.0668 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds