3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 111925
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: Oc1ccc(cc1)C(=O)/C=C/c1c(O)cc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccc(cc1O)O
• InChI: InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H
• InChIKey: VDYSHUXENHRSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 2,4,4'-TRIHYDROXY BENZALACETOPHENONE

Database IDs

• CAS Number: 83616-07-3
• PubChem SID: 162097504
• PubChem CID: 5322052

CALCULATED PROPERTIES

• Acid pKa: 7.8095584
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9775178
• LogD (pH = 7.4): 2.8323126
• Log P: 2.9796293
• Molar Refractivity: 72.8197 cm^3
• Polarizability: 27.142553 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221722

MP Biomedicals Rare Chemical collection