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

• ChemBase ID: 181808
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1(c(cc(cc1)OC)OC)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C18H18O4/c1-20-14-7-4-13(5-8-14)6-11-17(19)16-10-9-15(21-2)12-18(16)22-3/h4-12H,1-3H3/b11-6+
• InChIKey: HVAKUYCEWDPRCA-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: metochalcone

Database IDs

• PubChem SID: 164237718
• PubChem CID: 6063342

CALCULATED PROPERTIES

• Acid pKa: 16.788418
• 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: 32.881542 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds