3-(4-bromophenoxy)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 182067
• Molecular Formular: C15H9BrO5
• Molecular Mass: 349.13296
• Monoisotopic Mass: 347.96333539
• SMILES: c12c(=O)c(coc1cc(cc2O)O)Oc1ccc(Br)cc1
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)Oc1ccc(cc1)Br
• InChI: InChI=1S/C15H9BrO5/c16-8-1-3-10(4-2-8)21-13-7-20-12-6-9(17)5-11(18)14(12)15(13)19/h1-7,17-18H
• InChIKey: SDIKDVUXKIIIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenoxy)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-bromophenoxy)-5,7-dihydroxychromen-4-one

Database IDs

• PubChem SID: 164237977
• PubChem CID: 5413016

CALCULATED PROPERTIES

• Acid pKa: 6.4578743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.993078
• LogD (pH = 7.4): 3.0690024
• Log P: 4.0381308
• Molar Refractivity: 79.1 cm^3
• Polarizability: 29.997536 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds