(2E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 304497
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: c1(c(c(c(c(c1)OC)C(=O)/C=C/c1c(cccc1)OC)O)OC)O
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1OC)O)OC
• InChI: InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+
• InChIKey: CRKKMWPCJTZZRE-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• Synonyms: 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone

Database IDs

• CAS Number: 100079-39-8

CALCULATED PROPERTIES

• Acid pKa: 7.7563343
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4578009
• LogD (pH = 7.4): 3.3015792
• Log P: 3.4601808
• Molar Refractivity: 90.2284 cm^3
• Polarizability: 34.121532 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder