2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-3-hydroxy-4H-chromen-4-one

• ChemBase ID: 183977
• Molecular Formular: C17H11FO5
• Molecular Mass: 314.2646432
• Monoisotopic Mass: 314.05905167
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)F)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)c(=O)c(c(o2)c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C17H11FO5/c18-10-2-4-12-11(8-10)15(19)16(20)17(23-12)9-1-3-13-14(7-9)22-6-5-21-13/h1-4,7-8,20H,5-6H2
• InChIKey: IIQAXQUPKQVMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-3-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoro-3-hydroxychromen-4-one

Database IDs

• PubChem SID: 164239887
• PubChem CID: 928520

CALCULATED PROPERTIES

• Acid pKa: 8.593437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3760452
• LogD (pH = 7.4): 2.3494387
• Log P: 2.3763952
• Molar Refractivity: 80.1124 cm^3
• Polarizability: 29.93367 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds