1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 83614
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: O=C(c1ccc(cc1O)OC)/C=C/c1cccc(c1)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)O
• InChI: InChI=1S/C16H14O4/c1-20-13-6-7-14(16(19)10-13)15(18)8-5-11-3-2-4-12(17)9-11/h2-10,17,19H,1H3
• InChIKey: REZLOMBHXVOHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 1-(2-Hydroxy-4-methoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one; trans-2',3-Dihydroxy-4'-methoxychalcone

Database IDs

• CAS Number: 32274-69-4
• MDL Number: MFCD00100837
• PubChem SID: 162070731
• PubChem CID: 5709263

CALCULATED PROPERTIES

• Acid pKa: 8.083686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7744007
• LogD (pH = 7.4): 3.6937354
• Log P: 3.7755234
• Molar Refractivity: 77.302 cm^3
• Polarizability: 29.055515 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant