1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 83780
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O=C(c1ccccc1O)/C=C/c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H
• InChIKey: BLEVPIDFNNFTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 1-(2-Hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one; 2',3-Dihydroxychalcone

Database IDs

• CAS Number: 36574-83-1
• MDL Number: MFCD00017741
• PubChem SID: 162070897
• PubChem CID: 5270542

CALCULATED PROPERTIES

• Acid pKa: 8.168529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9322705
• LogD (pH = 7.4): 3.8647966
• Log P: 3.9331946
• Molar Refractivity: 70.8388 cm^3
• Polarizability: 26.539824 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant