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

• ChemBase ID: 192516
• Molecular Formular: C17H11BrO4
• Molecular Mass: 359.17084
• Monoisotopic Mass: 357.98407083
• SMILES: c1(c2c3c(cc(c2)Br)COCO3)c(=O)c2c(oc1)cccc2
• Canonical SMILES: Brc1cc2COCOc2c(c1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C17H11BrO4/c18-11-5-10-7-20-9-22-17(10)13(6-11)14-8-21-15-4-2-1-3-12(15)16(14)19/h1-6,8H,7,9H2
• InChIKey: NIIKHEYTZVTJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248426
• PubChem CID: 1181840

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7630024
• LogD (pH = 7.4): 3.7630024
• Log P: 3.7630024
• Molar Refractivity: 84.2338 cm^3
• Polarizability: 32.39319 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds