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

• ChemBase ID: 201254
• Molecular Formular: C24H22BrNO5
• Molecular Mass: 484.33918
• Monoisotopic Mass: 483.06813481
• SMILES: c12C(CC(=O)c3oc(cc3)c3ccc(cc3)Br)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(o2)c2ccc(cc2)Br)C)cc2c1OCO2
• InChI: InChI=1S/C24H22BrNO5/c1-26-10-9-15-11-21-23(30-13-29-21)24(28-2)22(15)17(26)12-18(27)20-8-7-19(31-20)14-3-5-16(25)6-4-14/h3-8,11,17H,9-10,12-13H2,1-2H3
• InChIKey: BOAOZWWUEFAFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257164
• PubChem CID: 3846065

CALCULATED PROPERTIES

• Acid pKa: 13.780041
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2500343
• LogD (pH = 7.4): 4.2866273
• Log P: 4.345321
• Molar Refractivity: 119.4391 cm^3
• Polarizability: 47.270447 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds