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

• ChemBase ID: 84858
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: O=C(c1ccccc1)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C18H18O4/c1-20-16-11-13(12-17(21-2)18(16)22-3)9-10-15(19)14-7-5-4-6-8-14/h4-12H,1-3H3
• InChIKey: MFDFEQQOFGIZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-phenyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-phenyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00032179
• PubChem SID: 162071974
• PubChem CID: 5712112

CALCULATED PROPERTIES

• Acid pKa: 16.805382
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4173114
• LogD (pH = 7.4): 3.4173114
• Log P: 3.4173114
• Molar Refractivity: 86.2666 cm^3
• Polarizability: 32.88381 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true