(2E)-3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 44223
• Molecular Formular: C16H13BrO3
• Molecular Mass: 333.17662
• Monoisotopic Mass: 332.00480628
• SMILES: C(=C\C(=O)c1ccc(cc1)O)/c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)c1ccc(cc1)O)Br
• InChI: InChI=1S/C16H13BrO3/c1-20-16-9-5-13(17)10-12(16)4-8-15(19)11-2-6-14(18)7-3-11/h2-10,18H,1H3/b8-4+
• InChIKey: ORCQJAUSIVGUQM-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one; 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one; 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(5-Bromo-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one; 5-Bromo-4'-hydroxy-2-methoxychalcone

Database IDs

• MDL Number: MFCD03788399
• PubChem SID: 162048986
• PubChem CID: 5946719

CALCULATED PROPERTIES

• Acid pKa: 7.872859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.196017
• LogD (pH = 7.4): 4.0727854
• Log P: 4.197841
• Molar Refractivity: 82.9439 cm^3
• Polarizability: 31.189821 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%