3-[1-(furan-2-yl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one

• ChemBase ID: 127494
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: CC(=O)CC(c1ccco1)c1c(oc2ccccc2c1=O)O
• Canonical SMILES: CC(=O)CC(c1c(O)oc2c(c1=O)cccc2)c1ccco1
• InChI: InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,20H,9H2,1H3
• InChIKey: VGVYRHYDNGFIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(furan-2-yl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: fumarin
• Synonyms: Coumafuryl; Ratafil; Fumarine; Fumarin

Database IDs

• CAS Number: 117-52-2
• PubChem SID: 162221813
• PubChem CID: 54689800; 8335
• KEGG ID: C18599
• Wikipedia Title: Fumarin

CALCULATED PROPERTIES

• Acid pKa: 7.4701986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4980245
• LogD (pH = 7.4): 2.2354114
• Log P: 2.5026498
• Molar Refractivity: 88.4537 cm^3
• Polarizability: 30.154263 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 430.6 °C @760mmHg
• Flash Point: 214.2 °C
• Density: 1.364g/cm^3