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

• ChemBase ID: 201015
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12C(CC(=O)c3ccc(/C=C/c4ccccc4)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)/C=C/c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C28H27NO4/c1-29-15-14-22-16-25-27(33-18-32-25)28(31-2)26(22)23(29)17-24(30)21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-13,16,23H,14-15,17-18H2,1-2H3/b9-8+
• InChIKey: VLOBZNQQGKVOCU-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256925
• PubChem CID: 5910865

CALCULATED PROPERTIES

• Acid pKa: 15.41449
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.938739
• LogD (pH = 7.4): 5.184728
• Log P: 5.2889366
• Molar Refractivity: 129.8665 cm^3
• Polarizability: 49.913868 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds