3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propan-1-one

• ChemBase ID: 180497
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: C(=O)(C(CO)Oc1c(cccc1)OC)c1cc(c(cc1)O)OC
• Canonical SMILES: OCC(C(=O)c1ccc(c(c1)OC)O)Oc1ccccc1OC
• InChI: InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3
• InChIKey: BUJCVBRLTBAYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propan-1-one
• IUPAC Traditional name: 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propan-1-one
• Synonyms: 1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-

Database IDs

• CAS Number: 22317-34-6
• PubChem SID: 164236407
• PubChem CID: 369618

CALCULATED PROPERTIES

• Acid pKa: 8.162889
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9498076
• LogD (pH = 7.4): 1.8821487
• Log P: 1.9507433
• Molar Refractivity: 83.3678 cm^3
• Polarizability: 32.470676 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true