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

• ChemBase ID: 305575
• Molecular Formular: C19H20O3
• Molecular Mass: 296.3603
• Monoisotopic Mass: 296.1412445
• SMILES: c1c(ccc(c1)/C=C/C(=O)CCCCc1ccc(cc1)O)O
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)O)CCCCc1ccc(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/h5-14,21-22H,1-4H2/b10-7+
• InChIKey: IHZRLGRBBLFVBQ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083200-79-6

CALCULATED PROPERTIES

• Acid pKa: 9.019827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0264964
• LogD (pH = 7.4): 5.016377
• Log P: 5.026627
• Molar Refractivity: 89.0977 cm^3
• Polarizability: 33.85579 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder