1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 44211
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(c(c(/C=C/C(=O)c2ccc(cc2)O)ccc1OC)OC)OC
• Canonical SMILES: COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1OC)OC
• InChI: InChI=1S/C18H18O5/c1-21-16-11-7-13(17(22-2)18(16)23-3)6-10-15(20)12-4-8-14(19)9-5-12/h4-11,19H,1-3H3/b10-6+
• InChIKey: IADNGYLQKAGRJN-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 556028-14-9
• MDL Number: MFCD03788394
• PubChem SID: 162048974
• PubChem CID: 5791611

CALCULATED PROPERTIES

• Acid pKa: 7.87285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1119215
• LogD (pH = 7.4): 2.988688
• Log P: 3.1137462
• Molar Refractivity: 88.2475 cm^3
• Polarizability: 33.493107 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 156 °C; 155-156°C

Safety Information

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

Product Information

• Purity: >95%