(2E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

• ChemBase ID: 63807
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: Oc1ccc(/C=C/C(=O)c2cc(C)c(C)cc2O)cc1O
• Canonical SMILES: O=C(c1cc(C)c(cc1O)C)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C17H16O4/c1-10-7-13(16(20)8-11(10)2)14(18)5-3-12-4-6-15(19)17(21)9-12/h3-9,19-21H,1-2H3/b5-3+
• InChIKey: YITMXMHWDSZXJQ-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
• Synonyms: (E)-3-(3,4-Dihydroxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one

Database IDs

• CAS Number: 1313738-88-3
• MDL Number: MFCD19443934
• PubChem SID: 162029546
• PubChem CID: 56946295

CALCULATED PROPERTIES

• Acid pKa: 8.480532
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.656021
• LogD (pH = 7.4): 4.6214705
• Log P: 4.656472
• Molar Refractivity: 82.9021 cm^3
• Polarizability: 30.671696 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%