2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-6-ethoxy-3-hydroxy-4H-chromen-4-one

• ChemBase ID: 184461
• Molecular Formular: C19H15BrO6
• Molecular Mass: 419.2228
• Monoisotopic Mass: 418.0052002
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)OCC)O)c1c2c(cc(c1)Br)COCO2
• Canonical SMILES: CCOc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)cc2c1OCOC2)O
• InChI: InChI=1S/C19H15BrO6/c1-2-24-12-3-4-15-13(7-12)16(21)17(22)19(26-15)14-6-11(20)5-10-8-23-9-25-18(10)14/h3-7,22H,2,8-9H2,1H3
• InChIKey: TZDABJGUPMTUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-6-ethoxy-3-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-6-ethoxy-3-hydroxychromen-4-one

Database IDs

• PubChem SID: 164240371
• PubChem CID: 984031

CALCULATED PROPERTIES

• Acid pKa: 8.425097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.344616
• LogD (pH = 7.4): 3.3059735
• Log P: 3.3451316
• Molar Refractivity: 98.644 cm^3
• Polarizability: 37.44854 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds