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

• ChemBase ID: 181476
• Molecular Formular: C20H15F3O5
• Molecular Mass: 392.3253096
• Monoisotopic Mass: 392.08715824
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)CC)O)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C20H15F3O5/c1-2-10-7-12-15(9-13(10)24)28-19(20(21,22)23)17(18(12)25)11-3-4-14-16(8-11)27-6-5-26-14/h3-4,7-9,24H,2,5-6H2,1H3
• InChIKey: MPHUZEMMOJKBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237386
• PubChem CID: 5449377

CALCULATED PROPERTIES

• Acid pKa: 6.692306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.278641
• LogD (pH = 7.4): 3.5346804
• Log P: 4.3054867
• Molar Refractivity: 94.8413 cm^3
• Polarizability: 34.97868 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds