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

• ChemBase ID: 83613
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: O=C(c1ccc(cc1O)OC)/C=C/c1ccc(c(c1)O)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H16O5/c1-21-12-5-6-13(15(19)10-12)14(18)7-3-11-4-8-17(22-2)16(20)9-11/h3-10,19-20H,1-2H3
• InChIKey: PXZWGNIMAQEYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00100836
• PubChem SID: 162070730
• PubChem CID: 5709262

CALCULATED PROPERTIES

• Acid pKa: 8.096795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6167629
• LogD (pH = 7.4): 3.5387065
• Log P: 3.6178522
• Molar Refractivity: 83.7652 cm^3
• Polarizability: 31.582277 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true