1-(furan-2-yl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

• ChemBase ID: 310799
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c1(C(=O)CC(=O)c2occc2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)CC(=O)c1ccco1)O
• InChI: InChI=1S/C14H12O4/c1-9-4-5-11(15)10(7-9)12(16)8-13(17)14-3-2-6-18-14/h2-7,15H,8H2,1H3
• InChIKey: AMIGZFMVJSRNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• IUPAC Traditional name: 1-(furan-2-yl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• Synonyms: 1-(2-furyl)-3-(2-hydroxy-5-methylphenyl)-1,3-propanedione

Database IDs

• CAS Number: 51379-25-0
• MDL Number: MFCD20502981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.09688
• LogD (pH = 7.4): 3.0533786
• Log P: 3.0974636
• Molar Refractivity: 66.035 cm^3
• Polarizability: 24.815582 Å^3
• Polar Surface Area: 67.51 Å^2