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

• ChemBase ID: 306104
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(cc(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1OC)O
• InChI: InChI=1S/C17H16O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-10,18,20H,1-2H3/b8-5+
• InChIKey: YROJPKUFDFWHAO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 2',4'-Dihydroxy-4,6'-dimethoxychalcone; 4-O-Methylhelichrysetin

Database IDs

• CAS Number: 56121-44-9

CALCULATED PROPERTIES

• Acid pKa: 7.198277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6093016
• LogD (pH = 7.4): 3.1992812
• Log P: 3.6178522
• Molar Refractivity: 83.7652 cm^3
• Polarizability: 31.583221 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder