3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 185062
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)c2c(oc1CC)cc(cc2)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1oc2cc(O)ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16O5/c1-2-14-18(11-3-6-15-17(9-11)23-8-7-22-15)19(21)13-5-4-12(20)10-16(13)24-14/h3-6,9-10,20H,2,7-8H2,1H3
• InChIKey: RCSXFTMBTOUQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164240972
• PubChem CID: 5398358

CALCULATED PROPERTIES

• Acid pKa: 6.4683394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2276876
• LogD (pH = 7.4): 2.3170924
• Log P: 3.2717307
• Molar Refractivity: 89.0216 cm^3
• Polarizability: 33.87011 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds