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

• ChemBase ID: 83786
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: O=C(c1ccccc1O)/C=C/c1ccc(c(c1)O)O
• Canonical SMILES: Oc1cc(/C=C/C(=O)c2ccccc2O)ccc1O
• InChI: InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H
• InChIKey: PSYVAIWGYVDYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00017394
• PubChem SID: 162070903
• PubChem CID: 5709318

CALCULATED PROPERTIES

• Acid pKa: 8.131386
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6286225
• LogD (pH = 7.4): 3.5547843
• Log P: 3.6296294
• Molar Refractivity: 72.8197 cm^3
• Polarizability: 27.145159 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true