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

• ChemBase ID: 44233
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=C\c1ccc(cc1)O)/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C16H14O3/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11,17H,1H3/b11-4+
• InChIKey: WSEGRADBFAKNHQ-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69704-15-0
• MDL Number: MFCD00210515
• PubChem SID: 162048996
• PubChem CID: 5927890

CALCULATED PROPERTIES

• Acid pKa: 9.035393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.428963
• LogD (pH = 7.4): 3.419207
• Log P: 3.4290888
• Molar Refractivity: 75.3211 cm^3
• Polarizability: 28.452751 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%
• Classification: Derivatives & analogs of Natural Compounds