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

• ChemBase ID: 306008
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(c(c(c(cc1)C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C
• InChI: InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
• InChIKey: DUWPGRAKHMEPCM-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: isobavachalcone
• Synonyms: Isobavachalcone

Database IDs

• CAS Number: 20784-50-3

CALCULATED PROPERTIES

• Acid pKa: 6.926429
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.342332
• LogD (pH = 7.4): 4.739543
• Log P: 5.3581963
• Molar Refractivity: 97.0625 cm^3
• Polarizability: 36.106777 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder