1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione

• ChemBase ID: 80272
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: O=C(c1c(cc(cc1)OCOC)O)CC(=O)c1ccccc1
• Canonical SMILES: COCOc1ccc(c(c1)O)C(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C17H16O5/c1-21-11-22-13-7-8-14(16(19)9-13)17(20)10-15(18)12-5-3-2-4-6-12/h2-9,19H,10-11H2,1H3
• InChIKey: PZXJQFFXJFXQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione
• IUPAC Traditional name: 1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione
• Synonyms: 1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylpropane-1,3-dione

Database IDs

• MDL Number: MFCD00829476
• PubChem SID: 162067392
• PubChem CID: 2775966

CALCULATED PROPERTIES

• Acid pKa: 5.011075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8191817
• LogD (pH = 7.4): 1.1030264
• Log P: 3.4292498
• Molar Refractivity: 80.9191 cm^3
• Polarizability: 31.219969 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true