(4E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one

• ChemBase ID: 305399
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c1c(ccc(c1)CCC(=O)/C=C/CCc1ccc(cc1)O)O
• Canonical SMILES: O=C(CCc1ccc(cc1)O)/C=C/CCc1ccc(cc1)O
• InChI: InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+
• InChIKey: GIKJADRKBZHVCY-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
• IUPAC Traditional name: (4E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
• Synonyms: Platyphyllenone

Database IDs

• CAS Number: 56973-65-0

CALCULATED PROPERTIES

• Acid pKa: 9.439505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.943877
• LogD (pH = 7.4): 4.939998
• Log P: 4.943927
• Molar Refractivity: 89.0977 cm^3
• Polarizability: 33.78179 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil