(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305483
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c1(c(c(c(cc1)C(=O)/C=C/c1c(cc(cc1)O)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C
• InChI: InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
• InChIKey: NXBYIJSAISXPKJ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: morachalcone A
• Synonyms: Morachalcone A

Database IDs

• CAS Number: 76472-88-3

CALCULATED PROPERTIES

• Acid pKa: 6.9217377
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 5.038592
• LogD (pH = 7.4): 4.423292
• Log P: 5.054631
• Molar Refractivity: 99.0434 cm^3
• Polarizability: 36.71193 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Orange powder