1-(4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 84867
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: O=C(c1ccc(cc1)O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)O)cc(c1OC)OC
• InChI: InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11,19H,1-3H3
• InChIKey: UTPDEDVSUZRNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(4-Hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; trans-4'-Hydroxy-3,4,5-trimethoxychalcone

Database IDs

• CAS Number: 108132-05-4
• MDL Number: MFCD00205557
• PubChem SID: 162071983
• PubChem CID: 5712118

CALCULATED PROPERTIES

• Acid pKa: 7.87322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1119232
• LogD (pH = 7.4): 2.9887803
• Log P: 3.1137462
• Molar Refractivity: 88.2475 cm^3
• Polarizability: 33.491676 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant