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

• ChemBase ID: 187735
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C22H23NO4/c1-23-11-10-16-12-19-21(27-14-26-19)22(25-2)20(16)18(23)13-17(24)9-8-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13-14H2,1-2H3/b9-8+
• InChIKey: NFSAUYZGLBVYMW-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243645
• PubChem CID: 5912038

CALCULATED PROPERTIES

• Acid pKa: 18.374348
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4442406
• LogD (pH = 7.4): 3.7578907
• Log P: 3.883914
• Molar Refractivity: 104.5619 cm^3
• Polarizability: 40.255474 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds