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

• ChemBase ID: 83283
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O=C(c1c(cccc1)O)/C=C/c1ccccc1OC
• Canonical SMILES: COc1ccccc1/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C16H14O3/c1-19-16-9-5-2-6-12(16)10-11-15(18)13-7-3-4-8-14(13)17/h2-11,17H,1H3
• InChIKey: SNTIPKTZVAKPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00016443
• PubChem SID: 162070402
• PubChem CID: 5709142

CALCULATED PROPERTIES

• Acid pKa: 8.194082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0782175
• LogD (pH = 7.4): 4.0148816
• Log P: 4.0790887
• Molar Refractivity: 75.3211 cm^3
• Polarizability: 28.45769 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true