2-(2-bromophenoxy)-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 180609
• Molecular Formular: C14H11BrO4
• Molecular Mass: 323.13874
• Monoisotopic Mass: 321.98407083
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1c(Br)cccc1
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)COc1ccccc1Br
• InChI: InChI=1S/C14H11BrO4/c15-11-3-1-2-4-14(11)19-8-13(18)10-6-5-9(16)7-12(10)17/h1-7,16-17H,8H2
• InChIKey: LDDWVJINSMJWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenoxy)-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2-bromophenoxy)-1-(2,4-dihydroxyphenyl)ethanone

Database IDs

• PubChem SID: 164236519
• PubChem CID: 729510

CALCULATED PROPERTIES

• Acid pKa: 7.798697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8572564
• LogD (pH = 7.4): 3.714656
• Log P: 3.8594189
• Molar Refractivity: 74.0075 cm^3
• Polarizability: 28.401773 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds