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

• ChemBase ID: 306264
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: C(=O)(/C=C(/C=C/c1ccc(cc1)O)\O)/C=C/c1ccc(cc1)O
• Canonical SMILES: O/C(=C\C(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C19H16O4/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/h1-13,20-22H/b11-5+,12-6+,18-13-
• InChIKey: YXAKCQIIROBKOP-HSSGTREWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52328-96-8

CALCULATED PROPERTIES

• Acid pKa: 8.641897
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.07407
• LogD (pH = 7.4): 4.049888
• Log P: 4.074382
• Molar Refractivity: 93.1999 cm^3
• Polarizability: 34.133884 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder