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

• ChemBase ID: 306183
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)OC)O)C)O
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)OC)O)C
• InChI: InChI=1S/C18H18O5/c1-11-15(20)10-16(23-3)17(18(11)21)14(19)9-6-12-4-7-13(22-2)8-5-12/h4-10,20-21H,1-3H3/b9-6+
• InChIKey: OVJIHSNZSOFRQU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3'-Methyl-4-O-methylhelichrysetin

Database IDs

• CAS Number: 109471-13-8

CALCULATED PROPERTIES

• Acid pKa: 7.57663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1276736
• LogD (pH = 7.4): 3.908088
• Log P: 4.1312737
• Molar Refractivity: 88.8064 cm^3
• Polarizability: 33.347054 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder