(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one

• ChemBase ID: 306249
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: C(=C\C(=O)CCc1ccc(cc1)O)(/C=C/c1ccc(cc1)O)\O
• Canonical SMILES: O=C(/C=C(/C=C/c1ccc(cc1)O)\O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H18O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,13,20-22H,6,12H2/b11-5+,18-13-
• InChIKey: XLKHKZCPVAHTFN-YLMKKNOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
• IUPAC Traditional name: (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
• Synonyms: 1,7-Bis(4-hydroxyphenyl)-3-hydroxy -1,3-heptadien-5-one

Database IDs

• CAS Number: 207792-17-4

CALCULATED PROPERTIES

• Acid pKa: 8.78978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9936366
• LogD (pH = 7.4): 3.9763842
• Log P: 3.9938583
• Molar Refractivity: 92.1066 cm^3
• Polarizability: 34.30081 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder