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

• ChemBase ID: 128336
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: Cc1cccc(c1)C(=O)/C=C/c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)/C=C/C(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H14O2/c1-12-4-2-6-14(10-12)16(18)9-8-13-5-3-7-15(17)11-13/h2-11,17H,1H3
• InChIKey: GPJXEEMHEDUKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-1-(3-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: methyl hydroxychalcone
• Synonyms: MCHP; 3'-Methyl-3-hydroxychalcone; Methyl hydroxychalcone

Database IDs

• CAS Number: 153976-41-1
• PubChem SID: 162222644
• PubChem CID: 6440383
• Wikipedia Title: Methyl_hydroxychalcone

CALCULATED PROPERTIES

• Acid pKa: 9.405767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1001277
• LogD (pH = 7.4): 4.095942
• Log P: 4.1001816
• Molar Refractivity: 73.8991 cm^3
• Polarizability: 27.722212 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true