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

• ChemBase ID: 42789
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1(C(=O)/C=C/c2ccc(cc2)OC)c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
• InChIKey: NXBNYUSXDBHELA-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one; (2E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one; (2E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 2'-Hydroxy4-methoxychalcone; 1-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one; 1-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one

Database IDs

• CAS Number: 959-33-1; 3327-24-0
• MDL Number: MFCD00016447
• PubChem SID: 162047552
• PubChem CID: 5331295

CALCULATED PROPERTIES

• Acid pKa: 8.194459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0782185
• LogD (pH = 7.4): 4.014933
• Log P: 4.0790887
• Molar Refractivity: 75.3211 cm^3
• Polarizability: 28.45538 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%