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

• ChemBase ID: 181130
• Molecular Formular: C17H13BrO4
• Molecular Mass: 361.18672
• Monoisotopic Mass: 359.9997209
• SMILES: c12C(=O)CC(Oc1ccc(c2)Br)c1cc2c(OCCO2)cc1
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CC(O2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H13BrO4/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/h1-4,7-8,16H,5-6,9H2
• InChIKey: HSYIPPYVHYDFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237040
• PubChem CID: 5197917

CALCULATED PROPERTIES

• Acid pKa: 14.2819195
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3776891
• LogD (pH = 7.4): 3.3776891
• Log P: 3.3776891
• Molar Refractivity: 83.9273 cm^3
• Polarizability: 32.573444 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds