6-bromo-2-(3,6-dimethyl-1-benzofuran-2-yl)-4H-chromen-4-one

• ChemBase ID: 203803
• Molecular Formular: C19H13BrO3
• Molecular Mass: 369.20872
• Monoisotopic Mass: 368.00480628
• SMILES: c1(c2cc(=O)c3c(o2)ccc(c3)Br)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc(o2)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H13BrO3/c1-10-3-5-13-11(2)19(23-17(13)7-10)18-9-15(21)14-8-12(20)4-6-16(14)22-18/h3-9H,1-2H3
• InChIKey: LXUGTNUKJOVSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259713
• PubChem CID: 1767034

CALCULATED PROPERTIES

• Acid pKa: 13.862578
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.842105
• LogD (pH = 7.4): 4.842105
• Log P: 4.842105
• Molar Refractivity: 93.395 cm^3
• Polarizability: 35.86203 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds