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

• ChemBase ID: 191371
• Molecular Formular: C20H22BrNO4
• Molecular Mass: 420.29698
• Monoisotopic Mass: 419.07322019
• SMILES: c12C(CC(c3ccc(cc3)Br)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccc(cc2)Br)O)C)cc2c1OCO2
• InChI: InChI=1S/C20H22BrNO4/c1-22-8-7-13-9-17-19(26-11-25-17)20(24-2)18(13)15(22)10-16(23)12-3-5-14(21)6-4-12/h3-6,9,15-16,23H,7-8,10-11H2,1-2H3
• InChIKey: BVCMOJHQNDYZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247281
• PubChem CID: 3777206

CALCULATED PROPERTIES

• Acid pKa: 14.389649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3483101
• LogD (pH = 7.4): 3.0107884
• Log P: 3.402711
• Molar Refractivity: 102.8739 cm^3
• Polarizability: 40.05221 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds