8-(5-bromo-3-methyl-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 206427
• Molecular Formular: C19H11BrO5
• Molecular Mass: 399.19164
• Monoisotopic Mass: 397.97898545
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)c(c2c(o1)ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H11BrO5/c1-9-11-4-10(20)2-3-14(11)25-19(9)13-6-18(21)24-15-7-17-16(5-12(13)15)22-8-23-17/h2-7H,8H2,1H3
• InChIKey: XPOWCXOKBSXETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-bromo-3-methyl-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-(5-bromo-3-methyl-1-benzofuran-2-yl)-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164262337
• PubChem CID: 1775515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2010903
• LogD (pH = 7.4): 4.2010903
• Log P: 4.2010903
• Molar Refractivity: 102.2508 cm^3
• Polarizability: 36.66996 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds