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

• ChemBase ID: 184995
• Molecular Formular: C17H11BrO4
• Molecular Mass: 359.17084
• Monoisotopic Mass: 357.98407083
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)Br)c1cc2c(OCCO2)cc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc(o2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H11BrO4/c18-11-2-4-14-12(8-11)13(19)9-16(22-14)10-1-3-15-17(7-10)21-6-5-20-15/h1-4,7-9H,5-6H2
• InChIKey: HMRGZLZNKJGIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240905
• PubChem CID: 984016

CALCULATED PROPERTIES

• Log P: 3.2492702
• Molar Refractivity: 85.5514 cm^3
• Polarizability: 32.38296 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.541164
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2492702
• LogD (pH = 7.4): 3.2492702

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds