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

• ChemBase ID: 80439
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H20O5/c1-21-15-8-6-14(7-9-15)16(20)10-5-13-11-17(22-2)19(24-4)18(12-13)23-3/h5-12H,1-4H3
• InChIKey: XJYIPYGBDWACTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00117867
• PubChem SID: 162067559
• PubChem CID: 5351006

CALCULATED PROPERTIES

• Acid pKa: 16.985903
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2596402
• LogD (pH = 7.4): 3.2596402
• Log P: 3.2596402
• Molar Refractivity: 92.7298 cm^3
• Polarizability: 35.40251 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true